ID: ALA582882

Max Phase: Preclinical

Molecular Formula: C18H26O2

Molecular Weight: 274.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)/C=C1\C[C@@]2(C)CCC[C@]2(C)C2=C1CC(C)(C)O2

Standard InChI:  InChI=1S/C18H26O2/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15-14(13)11-16(2,3)20-15/h9H,6-8,10-11H2,1-5H3/b13-9+/t17-,18-/m1/s1

Standard InChI Key:  XHMJUNQEHUQUOV-LJXZRRFRSA-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: 274.40

Molecular Weight (Monoisotopic): 274.1933

AlogP: 4.56

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 2.18

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