5-hydroxy-4-((1R,2S)-1-hydroxy-2-((3S,5S,6R,7R,8R,9S,10R,13S,14R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl)furan-2(5H)-one

ID: ALA4251058

PubChem CID: 145985367

Max Phase: Preclinical

Molecular Formula: C26H38O7

Molecular Weight: 462.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](C1=CC[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)C1=CC(=O)OC1O

Standard InChI:  InChI=1S/C26H38O7/c1-12(21(29)14-11-19(28)33-24(14)32)15-4-5-16-20-17(7-9-25(15,16)2)26(3)8-6-13(27)10-18(26)22(30)23(20)31/h4,11-13,16-18,20-24,27,29-32H,5-10H2,1-3H3/t12-,13-,16+,17-,18+,20-,21+,22+,23+,24?,25+,26+/m0/s1

Standard InChI Key:  VWHHSLQAGKDWBW-PKPBRPFHSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4251058

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.58

Molecular Weight (Monoisotopic): 462.2618

AlogP: 1.67

#Rotatable Bonds: 3

Polar Surface Area: 127.45

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.50

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: -0.80

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: 2.83

References

1. Choudhary S, Singh PK, Verma H, Singh H, Silakari O..  (2018)  Success stories of natural product-based hybrid molecules for multi-factorial diseases.,  151  [PMID:29605809] [10.1016/j.ejmech.2018.03.057]

Source

Source(1):

• Scientific Literature