20(R),24(S)-epoxy-3beta,6alpha,12alpha,16beta,25-pentahydroxyanost-9(11)-ene

ID: ALA4568445

PubChem CID: 155560745

Max Phase: Preclinical

Molecular Formula: C30H50O6

Molecular Weight: 506.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=C[C@H](O)[C@]23C)O1

Standard InChI:  InChI=1S/C30H50O6/c1-25(2)20(33)9-11-27(5)16-14-21(34)30(8)24(29(7)12-10-22(36-29)26(3,4)35)19(32)15-28(30,6)17(16)13-18(31)23(25)27/h14,17-24,31-35H,9-13,15H2,1-8H3/t17-,18+,19+,20+,21+,22+,23+,24-,27-,28+,29-,30-/m1/s1

Standard InChI Key:  NBVDCVBRRFPBSP-OEZREVQBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4568445

   ---

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: 506.72

Molecular Weight (Monoisotopic): 506.3607

AlogP: 3.57

#Rotatable Bonds: 2

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.83

CX Basic pKa: ┄

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: 3.14

References

1. Ekiz G, Yılmaz S, Yusufoglu H, Kırmızıbayrak PB, Bedir E..  (2019)  Microbial Transformation of Cycloastragenol and Astragenol by Endophytic Fungi Isolated from Astragalus Species.,  82  (11): [PMID:31713424] [10.1021/acs.jnatprod.9b00336]

Source

Source(1):

• Scientific Literature