14beta-benzoyloxy-2alpha-(3'-methyl-benzoyloxy)-3beta,7beta,8alpha,9alpha-tetraacetoxy-5alpha-isobutanoyloxy-15beta-hydroxy-jatropha-6(17), 11E-diene

ID: ALA5282402

Max Phase: Preclinical

Molecular Formula: C47H60O14

Molecular Weight: 848.98

Names and Identifiers

Canonical SMILES:  C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@](C)(OC(=O)c3cccc(C)c3)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C

Standard InChI:  InChI=1S/C47H60O14/c1-26(2)24-55-37-29(5)38(56-30(6)48)39(57-31(7)49)42(59-33(9)51)45(10,11)22-21-28(4)40(60-43(52)34-18-14-13-15-19-34)47(54)25-46(12,41(36(37)47)58-32(8)50)61-44(53)35-20-16-17-27(3)23-35/h13-23,26,28,36-42,54H,5,24-25H2,1-4,6-12H3/b22-21+/t28-,36-,37-,38-,39+,40-,41+,42+,46+,47+/m0/s1

Standard InChI Key:  PGNQWEJAYNXGMP-XOQLUPTDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282402

   ---

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: 848.98

Molecular Weight (Monoisotopic): 848.3983

AlogP: 6.44

#Rotatable Bonds: 11

Polar Surface Area: 187.26

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.31

CX Basic pKa: ┄

CX LogP: 6.86

CX LogD: 6.86

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.15

Np Likeness Score: 1.52

References

1. Maimaitijiang A, Wang B, Yang H, Tang D, Liu Y, Aisa HA..  (2022)  Discovery of a novel highly potent and low-toxic jatrophane derivative enhancing the P-glycoprotein-mediated doxorubicin sensitivity of MCF-7/ADR cells.,  244  [PMID:36242992] [10.1016/j.ejmech.2022.114822]

Source

Source(1):

• Scientific Literature