ID: ALA574264

Max Phase: Preclinical

Molecular Formula: C28H42O5

Molecular Weight: 458.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)c(O)c(C/C=C(\C)C[C@]2(O)C[C@@]3(C)CCC[C@]3(C)C(=O)[C@@H]2CC(C)(C)O)c1

Standard InChI:  InChI=1S/C28H42O5/c1-18(9-10-20-14-21(33-7)13-19(2)23(20)29)15-28(32)17-26(5)11-8-12-27(26,6)24(30)22(28)16-25(3,4)31/h9,13-14,22,29,31-32H,8,10-12,15-17H2,1-7H3/b18-9+/t22-,26+,27+,28-/m0/s1

Standard InChI Key:  WACUKVKVDBBXHA-VCJLGCGKSA-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: 458.64

Molecular Weight (Monoisotopic): 458.3032

AlogP: 5.27

#Rotatable Bonds: 7

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: 2.10

References

1. Mokrini R, Mesaoud MB, Daoudi M, Hellio C, Maréchal JP, El Hattab M, Ortalo-Magné A, Piovetti L, Culioli G..  (2008)  Meroditerpenoids and derivatives from the brown alga Cystoseira baccata and their antifouling properties.,  71  (11): [PMID:18980381] [10.1021/np8004216]

Source

Source(1):

• Scientific Literature