Phyllanthostatin 2-Phyllanthus acuminatus

C40H52O18 — CID 156595894

IUPAC—
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@H]4[C@@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C40H52O18/c1-19-17-49-40(15-27(19)54-29(44)13-10-23-8-6-5-7-9-23)39(18-50-39)25-12-11-24(14-26(25)58-40)36(48)57-38-35(34(53-22(4)43)31(46)28(16-41)55-38)56-37-32(47)33(52-21(3)42)30(45)20(2)51-37/h5-10,13,19-20,24-28,30-35,37-38,41,45-47H,11-12,14-18H2,1-4H3/b13-10+/t19-,20-,24+,25+,26-,27+,28-,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1
InChIKeyJPSGWRGLQYPUMR-FCZSQQPFSA-N
MW820.84 g/mol
LogP0.28
Rot. Bonds10

About Phyllanthostatin 2-Phyllanthus acuminatus

Phyllanthostatin 2-Phyllanthus acuminatus (PubChem CID 156595894) has the molecular formula C40H52O18 and a molecular weight of 820.84 g/mol.

Molecular Properties

Compound NamePhyllanthostatin 2-Phyllanthus acuminatus
PubChem CID156595894
Molecular FormulaC40H52O18
Molecular Weight820.84 g/mol
Exact Mass820.32
IUPAC Name—
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@H]4[C@@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O
InChIInChI=1S/C40H52O18/c1-19-17-49-40(15-27(19)54-29(44)13-10-23-8-6-5-7-9-23)39(18-50-39)25-12-11-24(14-26(25)58-40)36(48)57-38-35(34(53-22(4)43)31(46)28(16-41)55-38)56-37-32(47)33(52-21(3)42)30(45)20(2)51-37/h5-10,13,19-20,24-28,30-35,37-38,41,45-47H,11-12,14-18H2,1-4H3/b13-10+/t19-,20-,24+,25+,26-,27+,28-,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1
InChIKeyJPSGWRGLQYPUMR-FCZSQQPFSA-N
XLogP0.28
TPSA244.80 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.84
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze Phyllanthostatin 2-Phyllanthus acuminatus with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
CID 162916357
CID 154497210
CID 154497210
CID 44567111
CID 44567111
CID 11812267
CID 11812267
[4-acetyloxy-5-hydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-phenylprop-2-enoate
CID 74105560
[(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
CID 10508744
[(2S,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 162949502
[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate
CID 163013637
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
[(1S,4aS,6S,7R,7aS)-4-formyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] 3-phenylprop-2-enoate
CID 163042037
[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162968681
[4-acetyloxy-5-hydroxy-6-(2-hydroxycyclohexyl)oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 73238327

Frequently Asked Questions

What is the IUPAC name of Phyllanthostatin 2-Phyllanthus acuminatus?
The IUPAC name of Phyllanthostatin 2-Phyllanthus acuminatus (CID 156595894) is not available.
What is the SMILES notation for Phyllanthostatin 2-Phyllanthus acuminatus?
The canonical SMILES for Phyllanthostatin 2-Phyllanthus acuminatus is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@H]4[C@@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O.
What is the InChIKey of Phyllanthostatin 2-Phyllanthus acuminatus?
The InChIKey is JPSGWRGLQYPUMR-FCZSQQPFSA-N. The full InChI is InChI=1S/C40H52O18/c1-19-17-49-40(15-27(19)54-29(44)13-10-23-8-6-5-7-9-23)39(18-50-39)25-12-11-24(14-26(25)58-40)36(48)57-38-35(34(53-22(4)43)31(46)28(16-41)55-38)56-37-32(47)33(52-21(3)42)30(45)20(2)51-37/h5-10,13,19-20,24-28,30-35,37-38,41,45-47H,11-12,14-18H2,1-4H3/b13-10+/t19-,20-,24+,25+,26-,27+,28-,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1.
What are the key properties of Phyllanthostatin 2-Phyllanthus acuminatus?
Phyllanthostatin 2-Phyllanthus acuminatus has a molecular weight of 820.84 g/mol, XLogP of 0.28, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Phyllanthostatin 2-Phyllanthus acuminatus is sourced from PubChem (CID 156595894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).