Melilotigenin C

ID: ALA4170605

Chembl Id: CHEMBL4170605

Cas Number: 188970-21-0

PubChem CID: 10551785

Max Phase: Preclinical

Molecular Formula: C30H48O3

Molecular Weight: 456.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,24,31,33H,9-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1

Standard InChI Key:  ZSSKGAAIGRYCEP-SDDNWOMQSA-N

Alternative Forms

1. Parent:

   

   ALA4170605

   Melilotigenin C

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: 456.71

Molecular Weight (Monoisotopic): 456.3603

AlogP: 6.32

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: 3.33

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