Alismanin H

ID: ALA4474400

PubChem CID: 155536938

Max Phase: Preclinical

Molecular Formula: C32H54O5

Molecular Weight: 518.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(OC)C(C)(C)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1

Standard InChI:  InChI=1S/C32H54O5/c1-19(17-25(35)29(4,5)27(36-9)37-10)20-11-15-31(7)21(20)18-22(33)26-30(6)14-13-24(34)28(2,3)23(30)12-16-32(26,31)8/h19,22-23,25-27,33,35H,11-18H2,1-10H3/t19-,22+,23+,25+,26+,30+,31+,32+/m1/s1

Standard InChI Key:  HKNPLLGGSODIDZ-JWZPTIOASA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4474400

   ---

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: 518.78

Molecular Weight (Monoisotopic): 518.3971

AlogP: 6.31

#Rotatable Bonds: 7

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 2.74

References

1. Luan ZL, Huo XK, Dong PP, Tian XG, Sun CP, Lv X, Feng L, Ning J, Wang C, Zhang BJ, Ma XC..  (2019)  Highly potent non-steroidal FXR agonists protostane-type triterpenoids: Structure-activity relationship and mechanism.,  182  [PMID:31494470] [10.1016/j.ejmech.2019.111652]

Source

Source(1):

• Scientific Literature