Withaphysalin C

ID: ALA4535253

PubChem CID: 23727868

Max Phase: Preclinical

Molecular Formula: C28H36O7

Molecular Weight: 484.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(O)[C@@]34CC[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@](O)(CC[C@H]23)O4)C1

Standard InChI:  InChI=1S/C28H36O7/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,35-28)24(31)34-26/h5,7-8,18-20,22,24,31-32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,24?,25-,26+,27+,28-/m0/s1

Standard InChI Key:  GHCVAXUOWSKWRI-AZZZFIKWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535253

   (1R,4S,5R,13R,14S,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,20-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-dien-6-one

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: 3.49

#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: 11.12

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: 3.33

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