2-methyl-2-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)-2H-chromen-6-ol

ID: ALA518873

Chembl Id: CHEMBL518873

PubChem CID: 11800039

Max Phase: Preclinical

Molecular Formula: C36H52O2

Molecular Weight: 516.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC1(C)C=Cc2cc(O)ccc2O1

Standard InChI:  InChI=1S/C36H52O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-25-36(7)26-24-33-27-34(37)22-23-35(33)38-36/h13,15,17,19,21-24,26-27,37H,8-12,14,16,18,20,25H2,1-7H3/b29-15+,30-17+,31-19+,32-21+

Standard InChI Key:  JQXMMXXPDOPBFR-CPIHRASZSA-N

Alternative Forms

1. Parent:

   

   ALA518873

   2-methyl-2-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]chromen-6-ol

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: 516.81

Molecular Weight (Monoisotopic): 516.3967

AlogP: 11.21

#Rotatable Bonds: 15

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.84

CX Basic pKa: ┄

CX LogP: 10.95

CX LogD: 10.95

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: 1.86

References

1. Bifulco G, Bruno I, Minale L, Riccio R, Debitus C, Bourdy G, Vassas A, Lavayre J.  (1995)  Bioactive Prenylhydroquinone Sulfates and a Novel C 31 Furanoterpene Alcohol Sulfate from the Marine Sponge, Ircinia Sp. ,  58  (9): [10.1021/np50123a017]

Source

Source(1):

• Scientific Literature