3-ene-Withaphysangulidine E

ID: ALA4572793

PubChem CID: 155563375

Max Phase: Preclinical

Molecular Formula: C28H36O7

Molecular Weight: 484.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12C(=O)CC=CC1=C[C@H]1O[C@]3([C@@H]4C[C@]5(C)C(=O)O[C@H]4C[C@@]5(C)O)CC[C@@]4(O3)[C@H]1[C@@H]2CC[C@]4(C)O

Standard InChI:  InChI=1S/C28H36O7/c1-23-13-17(19(33-22(23)30)14-25(23,3)32)28-11-10-27(35-28)21-16(8-9-24(27,2)31)26(4)15(12-18(21)34-28)6-5-7-20(26)29/h5-6,12,16-19,21,31-32H,7-11,13-14H2,1-4H3/t16-,17+,18+,19-,21-,23+,24-,25+,26-,27+,28+/m0/s1

Standard InChI Key:  AXLMWXRVVHEBDA-AKICEXFJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572793

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.59

Molecular Weight (Monoisotopic): 484.2461

AlogP: 2.98

#Rotatable Bonds: 1

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: 2.68

References

1. Castro SJ, Casero CN, Padrón JM, Padrón JM, Nicotra VE..  (2019)  Selective Antiproliferative Withanolides from Species in the Genera Eriolarynx and Deprea.,  82  (5): [PMID:31070367] [10.1021/acs.jnatprod.9b00117]

Source

Source(1):

• Scientific Literature