ID: ALA3426712

Max Phase: Preclinical

Molecular Formula: C26H36O3

Molecular Weight: 396.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)ccc2c1[C@@]1(C)C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C(=O)C=C2C

Standard InChI:  InChI=1S/C26H36O3/c1-15-9-10-17-16(2)13-18(27)23-25(5)12-8-11-24(3,4)22(25)19(28)14-26(23,6)20(17)21(15)29-7/h9-10,13,19,22-23,28H,8,11-12,14H2,1-7H3/t19-,22-,23+,25-,26+/m0/s1

Standard InChI Key:  OKOLDSPUDBSRIB-NWSKQOTLSA-N

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

Properties

Molecular Weight: 396.57

Molecular Weight (Monoisotopic): 396.2664

AlogP: 5.46

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: 2.07

References

1. Woo JK, Kim CK, Ahn CH, Oh DC, Oh KB, Shin J..  (2015)  Additional sesterterpenes and a nortriterpene saponin from the sponge Clathria gombawuiensis.,  78  (2): [PMID:25634623] [10.1021/np500753q]

Source

Source(1):

• Scientific Literature