cycloart-24-en-3,29-diol-23-one 3-sodium sulfate

ID: ALA500191

Chembl Id: CHEMBL500191

PubChem CID: 25112395

Max Phase: Preclinical

Molecular Formula: C30H47NaO6S

Molecular Weight: 536.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](OS(=O)(=O)[O-])CC[C@@]45C[C@@]35CC[C@]12C.[Na+]

Standard InChI:  InChI=1S/C30H48O6S.Na/c1-19(2)15-21(32)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-31)25(36-37(33,34)35)10-12-29(23)17-30(24,29)14-13-27(22,28)5;/h15,20,22-25,31H,7-14,16-18H2,1-6H3,(H,33,34,35);/q;+1/p-1/t20-,22-,23+,24+,25+,26+,27-,28+,29-,30+;/m1./s1

Standard InChI Key:  TYPKPGVQFUYSLZ-IPVOLVKLSA-M

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: 536.78

Molecular Weight (Monoisotopic): 536.3172

AlogP: 6.15

#Rotatable Bonds: 7

Polar Surface Area: 100.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.45

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 3.13

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: 3.07

References

1. Jiang RW, Lane AL, Mylacraine L, Hardcastle KI, Fairchild CR, Aalbersberg W, Hay ME, Kubanek J..  (2008)  Structures and absolute configurations of sulfate-conjugated triterpenoids including an antifungal chemical defense of the green macroalga Tydemania expeditionis.,  71  (9): [PMID:18763828] [10.1021/np800307h]

Source

Source(1):

• Scientific Literature