Sukienside D

ID: ALA4171223

Chembl Id: CHEMBL4171223

PubChem CID: 145950481

Max Phase: Preclinical

Molecular Formula: C30H48O6

Molecular Weight: 504.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@H]2O[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21

Standard InChI:  InChI=1S/C30H48O6/c1-16-14-17(22(32)26(4,5)34)35-23-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(33)36-23/h16-19,21-24,32-34H,8-15H2,1-7H3/t16-,17-,18+,19+,21+,22+,23+,24+,27-,28-,29-,30+/m1/s1

Standard InChI Key:  SGJOWLVSTZJJQR-RUMNSWMYSA-N

Alternative Forms

1. Parent:

   

   ALA4171223

   ---

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: 504.71

Molecular Weight (Monoisotopic): 504.3451

AlogP: 4.43

#Rotatable Bonds: 2

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.85

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: 2.99

References

1. Reddy SD, Siva B, Phani Babu VS, Vijaya M, Nayak VL, Mandal R, Tiwari AK, Shashikala P, Babu KS..  (2017)  New cycloartane type-triterpenoids from the areal parts of Caragana sukiensis and their biological activities.,  136  [PMID:28482219] [10.1016/j.ejmech.2017.04.065]

Source

Source(1):

• Scientific Literature