22S,23R-epoxytirucalla-7-ene-3alpha,24,25-triol

ID: ALA4551399

Chembl Id: CHEMBL4551399

PubChem CID: 155555049

Max Phase: Preclinical

Molecular Formula: C30H50O4

Molecular Weight: 474.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]([C@@H]1O[C@@H]1C(O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

Standard InChI:  InChI=1S/C30H50O4/c1-17(23-24(34-23)25(32)27(4,5)33)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21-25,31-33H,10-16H2,1-8H3/t17-,18+,19+,21+,22-,23+,24+,25?,28-,29+,30-/m1/s1

Standard InChI Key:  IAGTZTQYAGDHBI-MHDOYMHWSA-N

Alternative Forms

1. Parent:

   

   ALA4551399

   ---

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: 474.73

Molecular Weight (Monoisotopic): 474.3709

AlogP: 5.49

#Rotatable Bonds: 4

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.98

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: 3.45

References

1. Wang GC, Yu JH, Shen Y, Leng Y, Zhang H, Yue JM..  (2016)  Limonoids and Triterpenoids as 11β-HSD1 Inhibitors from Walsura robusta.,  79  (4): [PMID:26936592] [10.1021/acs.jnatprod.5b00952]

Source

Source(1):

• Scientific Literature