(3S,14S)-dihydroxy-6-oxo-5(6->7)abeo-pregn-5(7)-ene-18,20R-lactone; Chonemorphol A

ID: ALA4528679

PubChem CID: 155544921

Max Phase: Preclinical

Molecular Formula: C21H28O5

Molecular Weight: 360.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](C(C=O)=C5C[C@@H](O)CC[C@@]54C)[C@@]2(O)CC[C@H]13

Standard InChI:  InChI=1S/C21H28O5/c1-11-14-5-8-21(25)17-13(10-22)16-9-12(23)3-6-19(16,2)15(17)4-7-20(14,21)18(24)26-11/h10-12,14-15,17,23,25H,3-9H2,1-2H3/t11-,12+,14-,15+,17-,19-,20-,21+/m1/s1

Standard InChI Key:  WIHHVCAZMFWTJI-JVDCTEKQSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4528679

   ---

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: 360.45

Molecular Weight (Monoisotopic): 360.1937

AlogP: 2.15

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: 2.44

References

1. Yuan FY, Wang XL, Wang T, Shen T, Ren D, Lou H, Wang XN..  (2019)  Cytotoxic Pregnane Steroidal Glycosides from Chonemorpha megacalyx.,  82  (6): [PMID:31148449] [10.1021/acs.jnatprod.9b00013]

Source

Source(1):

• Scientific Literature