12beta-O-[Deca-2E,4Z-dienoyl]-13alpha-(2-methylbutyl)-4beta-phorbol

ID: ALA4525500

PubChem CID: 155543171

Max Phase: Preclinical

Molecular Formula: C35H50O8

Molecular Weight: 598.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC/C=C\C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)CC

Standard InChI:  InChI=1S/C35H50O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h13-18,21,23,25-26,28,30,36,40-41H,8-12,19-20H2,1-7H3/b14-13-,16-15+/t21?,23-,25+,26-,28-,30-,33-,34-,35-/m1/s1

Standard InChI Key:  MXMCPSADIJXXRC-DLBJWOERSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525500

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 598.78

Molecular Weight (Monoisotopic): 598.3506

AlogP: 4.77

#Rotatable Bonds: 11

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.57

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: 2.93

References

1. Nothias-Esposito M, Nothias LF, Da Silva RR, Retailleau P, Zhang Z, Leyssen P, Roussi F, Touboul D, Paolini J, Dorrestein PC, Litaudon M..  (2019)  Investigation of Premyrsinane and Myrsinane Esters in Euphorbia cupanii and Euphobia pithyusa with MS2LDA and Combinatorial Molecular Network Annotation Propagation.,  82  (6): [PMID:31181921] [10.1021/acs.jnatprod.8b00916]

Source

Source(1):

• Scientific Literature