(2R,3R,4S,5R,7S,8S,9S,11S,12S,13S,14S,15R)-14-benzoyloxy-15-hydroxy-11,12-epoxy-5,7-diisobutanoyloxy-2,3,8,9-tetraacetoxyjatropha-jatropha-6(17)E-ene

ID: ALA5286534

Max Phase: Preclinical

Molecular Formula: C43H62O14

Molecular Weight: 802.96

Names and Identifiers

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

Standard InChI:  InChI=1S/C43H62O14/c1-22(2)19-50-32-24(5)33(51-20-23(3)4)35(52-26(7)44)39(54-28(9)46)41(11,12)38-34(55-38)25(6)36(56-40(48)30-17-15-14-16-18-30)43(49)21-42(13,57-29(10)47)37(31(32)43)53-27(8)45/h14-18,22-23,25,31-39,49H,5,19-21H2,1-4,6-13H3/t25-,31-,32-,33-,34-,35+,36-,37+,38+,39+,42+,43+/m0/s1

Standard InChI Key:  JUZGQGMABPZRET-SUOWPOCQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286534

   ---

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: 802.96

Molecular Weight (Monoisotopic): 802.4140

AlogP: 5.16

#Rotatable Bonds: 12

Polar Surface Area: 182.72

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.32

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.13

Np Likeness Score: 1.63

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