(1S,3aR,3bR,8R,9R,10bR,12R,12aR)-12-Hydroxy-3a,3b,6,6,10a-pentamethyl-1-((R)-2,6,6-trimethyl-tetrahydro-pyran-2-yl)-tetradecahydro-7-oxa-cyclohepta[a]cyclopenta[f]naphthalene-5,8-dione

ID: ALA4241915

PubChem CID: 145985478

Max Phase: Preclinical

Molecular Formula: C30H48O5

Molecular Weight: 488.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)OC(C)(C)[C@@H]4C(=O)C[C@]23C)O1

Standard InChI:  InChI=1S/C30H48O5/c1-25(2)12-9-13-30(8,35-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)34-26(3,4)24(27)20(32)17-29(21,28)7/h18-19,21,23-24,31H,9-17H2,1-8H3/t18-,19+,21+,23-,24-,27+,28+,29+,30+/m0/s1

Standard InChI Key:  RGVZWXZCBKIDKG-IHEBSQTDSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4241915

   ---

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: 488.71

Molecular Weight (Monoisotopic): 488.3502

AlogP: 5.85

#Rotatable Bonds: 1

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: 2.79

References

1. Wu Q, Chen P, Tu G, Li M, Pan B, Guo Y, Zhai J, Fu H..  (2018)  Synthesis and evaluation of panaxatriol derivatives as Na+, K+-ATPase inhibitors.,  28  (17): [PMID:30049579] [10.1016/j.bmcl.2018.07.027]

Source

Source(1):

• Scientific Literature