ID: ALA3948101

Max Phase: Preclinical

Molecular Formula: C29H40O3

Molecular Weight: 436.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C1=C\C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](OC(=O)/C=C/c2ccccc2)CC/C(C)=C/CC1

Standard InChI:  InChI=1S/C29H40O3/c1-22(2)29-19-18-24(4)11-9-10-23(3)14-16-26(28(5,32-29)20-21-29)31-27(30)17-15-25-12-7-6-8-13-25/h6-8,10,12-13,15,17-18,22,26H,9,11,14,16,19-21H2,1-5H3/b17-15+,23-10+,24-18+/t26-,28+,29+/m0/s1

Standard InChI Key:  IFHFKXGQWZWLHN-WAZGHUEVSA-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: 436.64

Molecular Weight (Monoisotopic): 436.2977

AlogP: 7.43

#Rotatable Bonds: 4

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.78

CX LogD: 7.78

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: 2.28

References

1. Pollastro F, Golin S, Chianese G, Putra MY, Schiano Moriello A, De Petrocellis L, García V, Munoz E, Taglialatela-Scafati O, Appendino G..  (2016)  Neuroactive and Anti-inflammatory Frankincense Cembranes: A Structure-Activity Study.,  79  (7): [PMID:27352042] [10.1021/acs.jnatprod.6b00141]

Source

Source(1):

• Scientific Literature