decipinin A

ID: ALA509481

Chembl Id: CHEMBL509481

PubChem CID: 10008722

Max Phase: Preclinical

Molecular Formula: C31H36O12

Molecular Weight: 600.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C=C/C=C/C=C/C(=O)O[C@@H]1C2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO[C@]12O[C@H](C)CC[C@@H]2OC(=O)CCC(=O)O

Standard InChI:  InChI=1S/C31H36O12/c1-5-6-7-8-9-10-11-12-26(36)41-29-21-17-23(33)30(4,43-20(3)32)28(38)22(21)18-39-31(29)24(14-13-19(2)42-31)40-27(37)16-15-25(34)35/h7-12,17-19,24,29H,5-6,13-16H2,1-4H3,(H,34,35)/b8-7+,10-9+,12-11+/t19-,24+,29-,30?,31-/m1/s1

Standard InChI Key:  BNUGSCJDRYIKLJ-XEIMBRGGSA-N

Alternative Forms

1. Parent:

   

   ALA509481

   DECIPININ A

Molecule Features

Natural Product: No

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: 600.62

Molecular Weight (Monoisotopic): 600.2207

AlogP: 3.35

#Rotatable Bonds: 11

Polar Surface Area: 168.80

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.83

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 1.29

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 2.52

References

1. Che Y, Gloer JB, Koster B, Malloch D..  (2002)  Decipinin A and decipienolides A and B: new bioactive metabolites from the coprophilous fungus Podospora decipiens.,  65  (6): [PMID:12088438] [10.1021/np010575p]

Source

Source(1):

• Scientific Literature