polytolypin

ID: ALA509859

Chembl Id: CHEMBL509859

Cas Number: 174158-04-4

PubChem CID: 177275

Max Phase: Preclinical

Molecular Formula: C30H46O7

Molecular Weight: 518.69

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Polytolypin | 174158-04-4|(3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-trihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid|CHEMBL509859|DTXSID70169774|CHEBI:198073

Canonical SMILES:  CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)[C@]4(C(=O)O)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C30H46O7/c1-15(2)16-7-9-19-26(16,3)13-14-27(4)17-8-10-20-29(6,24(34)35)22(32)21(31)23(33)30(20,25(36)37)18(17)11-12-28(19,27)5/h8,15-16,18-23,31-33H,7,9-14H2,1-6H3,(H,34,35)(H,36,37)/t16-,18+,19-,20+,21+,22+,23-,26-,27-,28+,29+,30+/m1/s1

Standard InChI Key:  XQTYVRJXBNIGML-WCANRZOWSA-N

Alternative Forms

1. Parent:

   

   ALA509859

   POLYTOLYPIN

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.69

Molecular Weight (Monoisotopic): 518.3244

AlogP: 4.10

#Rotatable Bonds: 3

Polar Surface Area: 135.29

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.91

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: -2.22

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: 2.89

References

1. Gamble WR, Gloer JB, Scott JA, Malloch D..  (1995)  Polytolypin, a new antifungal triterpenoid from the coprophilous fungus Polytolypa hystricis.,  58  (12): [PMID:8691217] [10.1021/np50126a034]

Source

Source(1):

• Scientific Literature