20(R),24(S)-epoxy-3beta,6alpha,12alpha,16beta,25-pentahydroxycycloartane

ID: ALA4521145

PubChem CID: 101568591

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

Standard InChI:  InChI=1S/C30H50O6/c1-24(2)19(33)8-11-29-15-30(29)14-20(34)28(7)23(27(6)10-9-21(36-27)25(3,4)35)17(32)13-26(28,5)18(30)12-16(31)22(24)29/h16-23,31-35H,8-15H2,1-7H3/t16-,17-,18-,19-,20-,21-,22-,23+,26-,27+,28+,29+,30-/m0/s1

Standard InChI Key:  JCKJKIPZFANDST-ICDHEHDASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521145

   (1R,3R,6S,8R,9S,11S,12S,14S,15R,16R,17S)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14,17-tetrol

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: 3.41

#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: 13.93

CX Basic pKa: ┄

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 3.34

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