1,3-O-diacetyl 5-[8'(Z)-pentadecenyl]resorcinol

ID: ALA480680

Chembl Id: CHEMBL480680

PubChem CID: 14213572

Max Phase: Preclinical

Molecular Formula: C25H38O4

Molecular Weight: 402.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C\CCCCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1

Standard InChI:  InChI=1S/C25H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-24(28-21(2)26)20-25(19-23)29-22(3)27/h9-10,18-20H,4-8,11-17H2,1-3H3/b10-9-

Standard InChI Key:  INXVEWVKDXNWCX-KTKRTIGZSA-N

Alternative Forms

1. Parent:

   

   ALA480680

   [3-acetyloxy-5-[(Z)-pentadec-8-enyl]phenyl] acetate

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

Calculated Properties

Molecular Weight: 402.58

Molecular Weight (Monoisotopic): 402.2770

AlogP: 6.95

#Rotatable Bonds: 15

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.56

CX LogD: 7.56

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.14

Np Likeness Score: 0.63

References

1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS..  (1998)  Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba.,  61  (7): [PMID:9677265] [10.1021/np970367q]

Source

Source(1):

• Scientific Literature