ID: ALA480067

Max Phase: Preclinical

Molecular Formula: C21H34O6

Molecular Weight: 382.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1CC[C@@]2(C)[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](C)[C@H]1[C@@]32O

Standard InChI:  InChI=1S/C21H34O6/c1-11-10-15(26-12(2)22)17-19(4,5)18(27-13(3)23)20(6)9-8-14(25-7)16(11)21(17,20)24/h11,14-18,24H,8-10H2,1-7H3/t11-,14+,15+,16-,17+,18-,20+,21-/m1/s1

Standard InChI Key:  PKPLUXCTSIEECK-BFGMNKOTSA-N

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

Properties

Molecular Weight: 382.50

Molecular Weight (Monoisotopic): 382.2355

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.76

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: 2.75

References

1. Krohn K, Dai J, Flörke U, Aust HJ, Dräger S, Schulz B..  (2005)  Botryane metabolites from the fungus Geniculosporium sp. isolated from the marine red alga Polysiphonia.,  68  (3): [PMID:15787444] [10.1021/np0498206]

Source

Source(1):

• Scientific Literature