20(R),24(S)-Epoxy-6alpha,11beta,16beta,25-tetrahydroxycycloartan-3-one

ID: ALA4483805

PubChem CID: 155540678

Max Phase: Preclinical

Molecular Formula: C30H48O6

Molecular Weight: 504.71

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(=O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]23C)O1

Standard InChI:  InChI=1S/C30H48O6/c1-24(2)19(33)8-11-29-15-30(29)18(12-16(31)22(24)29)26(5)13-17(32)23(27(26,6)14-20(30)34)28(7)10-9-21(36-28)25(3,4)35/h16-18,20-23,31-32,34-35H,8-15H2,1-7H3/t16-,17-,18-,20-,21-,22-,23-,26-,27+,28+,29+,30-/m0/s1

Standard InChI Key:  XZAPGQTZXQNKBS-HUWWOQORSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483805

   ---

Molecule Features

Natural Product: Yes

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: 504.71

Molecular Weight (Monoisotopic): 504.3451

AlogP: 3.62

#Rotatable Bonds: 2

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: 3.36

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