Sukienside B

ID: ALA4163320

Chembl Id: CHEMBL4163320

PubChem CID: 145958519

Max Phase: Preclinical

Molecular Formula: C35H58O10

Molecular Weight: 638.84

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@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21

Standard InChI:  InChI=1S/C35H58O10/c1-17-14-19(26(39)31(4,5)41)43-27-23(17)32(6)12-13-35-16-34(35)11-10-22(44-28-25(38)24(37)18(36)15-42-28)30(2,3)20(34)8-9-21(35)33(32,7)29(40)45-27/h17-29,36-41H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,32-,33-,34-,35+/m1/s1

Standard InChI Key:  JADCLDIBLQADBY-TWSAIZGTSA-N

Alternative Forms

1. Parent:

   

   ALA4163320

   ---

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: 638.84

Molecular Weight (Monoisotopic): 638.4030

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 158.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.70

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: 2.88

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