Niloticin

ID: ALA4532570

Chembl Id: CHEMBL4532570

PubChem CID: 155547791

Max Phase: Preclinical

Molecular Formula: C30H48O3

Molecular Weight: 456.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19+,20-,22+,23-,25-,28+,29+,30-/m0/s1

Standard InChI Key:  GKQMMZUXYRXFOH-WPDXTOJRSA-N

Alternative Forms

1. Parent:

   

   ALA4532570

   ---

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: 456.71

Molecular Weight (Monoisotopic): 456.3603

AlogP: 6.73

#Rotatable Bonds: 4

Polar Surface Area: 49.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.26

CX LogD: 6.26

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: 3.59

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