Basimarol C

ID: ALA4513957

Chembl Id: CHEMBL4513957

PubChem CID: 155539063

Max Phase: Preclinical

Molecular Formula: C29H36O9

Molecular Weight: 528.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)C[C@@]2(O)[C@H](CC1=O)C13CO[C@@](O)([C@H]1[C@@](C)(COC(=O)c1ccccc1)CC[C@H]3O)[C@H]2OC(C)=O

Standard InChI:  InChI=1S/C29H36O9/c1-5-25(3)14-28(34)19(13-21(25)32)27-16-37-29(35,24(28)38-17(2)30)23(27)26(4,12-11-20(27)31)15-36-22(33)18-9-7-6-8-10-18/h5-10,19-20,23-24,31,34-35H,1,11-16H2,2-4H3/t19-,20-,23+,24+,25-,26-,27?,28-,29+/m1/s1

Standard InChI Key:  JUVQYNLTEQXFLB-INDRRXMWSA-N

Alternative Forms

1. Parent:

   

   ALA4513957

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 528.60

Molecular Weight (Monoisotopic): 528.2359

AlogP: 2.17

#Rotatable Bonds: 5

Polar Surface Area: 139.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.78

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: 2.38

References

1. Tan YP, Xue Y, Savchenko AI, Houston SD, Modhiran N, McMillan CLD, Boyle GM, Bernhardt PV, Young PR, Watterson D, Williams CM..  (2019)  Basimarols A, B, and C, Highly Oxygenated Pimarane Diterpenoids from Basilicum polystachyon.,  82  (10): [PMID:31553187] [10.1021/acs.jnatprod.9b00522]

Source

Source(1):

• Scientific Literature