ID: ALA3426710

Max Phase: Preclinical

Molecular Formula: C25H36O3

Molecular Weight: 384.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C=C\[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O[C@@H]2C=C(C)C(=O)C[C@H]12

Standard InChI:  InChI=1S/C25H36O3/c1-15-8-9-21-24(5)11-7-10-23(3,4)22(24)19(27)14-25(21,6)28-20-12-16(2)18(26)13-17(15)20/h8-9,12,17,19-22,27H,1,7,10-11,13-14H2,2-6H3/b9-8-/t17-,19-,20-,21-,22+,24-,25-/m1/s1

Standard InChI Key:  MCJGRVQJFUAGKS-BMFJUFTASA-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: 384.56

Molecular Weight (Monoisotopic): 384.2664

AlogP: 5.01

#Rotatable Bonds: 0

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: 4.17

CX LogD: 4.17

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: 3.18

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