Clovanemagnolol

ID: ALA1818475

Chembl Id: CHEMBL1818475

PubChem CID: 10323149

Max Phase: Preclinical

Molecular Formula: C33H42O3

Molecular Weight: 486.70

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Clovanemagnolol | CLOVANEMAGNOLOL|SCHEMBL4443250|CHEMBL1818475|(1S,2S,5S,8R,9R)-2-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@H]2CC(C)(C)[C@@H]3CC[C@]4(C)C[C@]23CC[C@H]4O)c1

Standard InChI:  InChI=1S/C33H42O3/c1-6-8-22-10-12-26(34)24(18-22)25-19-23(9-7-2)11-13-27(25)36-30-20-31(3,4)28-14-16-32(5)21-33(28,30)17-15-29(32)35/h6-7,10-13,18-19,28-30,34-35H,1-2,8-9,14-17,20-21H2,3-5H3/t28-,29+,30-,32+,33-/m0/s1

Standard InChI Key:  YVMBMEXRHOXCPM-IKQHHCORSA-N

Alternative Forms

1. Parent:

   

   ALA1818475

   CLOVANEMAGNOLOL

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

Calculated Properties

Molecular Weight: 486.70

Molecular Weight (Monoisotopic): 486.3134

AlogP: 7.64

#Rotatable Bonds: 7

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.98

CX Basic pKa: ┄

CX LogP: 8.09

CX LogD: 8.08

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: 1.96

References

1. Khaing Z, Kang D, Camelio AM, Schmidt CE, Siegel D..  (2011)  Hippocampal and cortical neuronal growth mediated by the small molecule natural product clovanemagnolol.,  21  (16): [PMID:21757342] [10.1016/j.bmcl.2011.06.054]

Source

Source(1):

• Scientific Literature