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

ID: ALA5289948

Chembl Id: CHEMBL5289948

Max Phase: Preclinical

Molecular Formula: C44H62O14

Molecular Weight: 814.97

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)C(C)(C)C)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C

Standard InChI:  InChI=1S/C44H62O14/c1-24(2)22-52-33-26(4)34(53-27(5)45)35(54-28(6)46)38(56-30(8)48)42(12,13)21-20-25(3)36(57-39(49)31-18-16-15-17-19-31)44(51)23-43(14,58-40(50)41(9,10)11)37(32(33)44)55-29(7)47/h15-21,24-25,32-38,51H,4,22-23H2,1-3,5-14H3/b21-20+/t25-,32-,33-,34-,35+,36-,37+,38+,43+,44+/m0/s1

Standard InChI Key:  CALJJAUWTUBRFR-SYVWPLIESA-N

Alternative Forms

1. Parent:

   

   ALA5289948

   ---

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: 814.97

Molecular Weight (Monoisotopic): 814.4140

AlogP: 5.87

#Rotatable Bonds: 10

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: 6.09

CX LogD: 6.09

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.17

Np Likeness Score: 1.66

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