resibufogenin-3-formate

ID: ALA486810

Chembl Id: CHEMBL486810

PubChem CID: 10916635

Max Phase: Preclinical

Molecular Formula: C25H32O5

Molecular Weight: 412.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3Beta-Formyloxyresibufogenin | Resibufogenin-3-Formate | 3Beta-Formyloxyresibufogenin|resibufogenin-3-formate|CHEMBL486810|SCHEMBL18677995

Canonical SMILES:  C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132

Standard InChI:  InChI=1S/C25H32O5/c1-23-9-7-17(29-14-26)11-16(23)4-5-19-18(23)8-10-24(2)20(12-21-25(19,24)30-21)15-3-6-22(27)28-13-15/h3,6,13-14,16-21H,4-5,7-12H2,1-2H3/t16-,17+,18+,19-,20-,21-,23+,24-,25-/m1/s1

Standard InChI Key:  ANZIXHORKDWMAO-XHMVMRONSA-N

Alternative Forms

1. Parent:

   

   ALA486810

   3Beta-Formyloxyresibufogenin

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: 412.53

Molecular Weight (Monoisotopic): 412.2250

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: 3.05

References

1. Enomoto A, Rho MC, Komiyama K, Hayashi M..  (2004)  Inhibitory effects of bufadienolides on interleukin-6 in MH-60 cells.,  67  (12): [PMID:15620253] [10.1021/np049950e]

2. Nogawa T, Kamano Y, Yamashita A, Pettit GR..  (2001)  Isolation and structure of five new cancer cell growth inhibitory bufadienolides from the Chinese traditional drug Ch'an Su.,  64  (9): [PMID:11575946] [10.1021/np0101088]

Source

Source(1):

• Scientific Literature