11beta-Hydroxylkadsuphilactone A

ID: ALA5289820

Max Phase: Preclinical

Molecular Formula: C30H44O7

Molecular Weight: 516.68

Names and Identifiers

Canonical SMILES:  CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)CCC[C@H]4C(C)(C)O[C@@H]5CC(=O)O[C@@]54CC(=O)[C@H](O)C[C@]23C)OC1=O

Standard InChI:  InChI=1S/C30H44O7/c1-17-9-10-22(35-26(17)34)18(2)19-11-13-28(5)12-7-8-23-27(3,4)36-24-14-25(33)37-30(23,24)16-21(32)20(31)15-29(19,28)6/h9,18-20,22-24,31H,7-8,10-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,28+,29+,30+/m0/s1

Standard InChI Key:  KXDAONTWABABKA-QVMCBTAXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289820

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 516.68

Molecular Weight (Monoisotopic): 516.3087

AlogP: 4.68

#Rotatable Bonds: 2

Polar Surface Area: 99.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.39

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: 3.29

References

1. Xu GB, Xiao YH, Zhang QY, Zhou M, Liao SG..  (2018)  Hepatoprotective natural triterpenoids.,  145  [PMID:29353722] [10.1016/j.ejmech.2018.01.011]

Source

Source(1):

• Scientific Literature