ID: ALA572862

Max Phase: Preclinical

Molecular Formula: C28H38O4

Molecular Weight: 438.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)c2c(c1)C=C[C@@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2

Standard InChI:  InChI=1S/C28H38O4/c1-18-13-21(31-7)14-19-9-12-27(5,32-23(18)19)16-20-15-26(4)10-8-11-28(26,6)24(29)22(20)17-25(2,3)30/h9,12-14,30H,8,10-11,15-17H2,1-7H3/t26-,27+,28-/m1/s1

Standard InChI Key:  RHDGWMARJHUFRF-OZNIXHKMSA-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: 438.61

Molecular Weight (Monoisotopic): 438.2770

AlogP: 6.18

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: 2.27

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