4-O-methylphorbol-12myristate-13-acetate

ID: ALA502491

Cas Number: 57716-89-9

PubChem CID: 72292

Max Phase: Preclinical

Molecular Formula: C37H58O8

Molecular Weight: 630.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(OC)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O

Standard InChI:  InChI=1S/C37H58O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-30(40)44-33-25(3)36(42)28(31-34(5,6)37(31,33)45-26(4)39)21-27(23-38)22-35(43-7)29(36)20-24(2)32(35)41/h20-21,25,28-29,31,33,38,42H,8-19,22-23H2,1-7H3/t25-,28+,29-,31-,33-,35-,36-,37-/m1/s1

Standard InChI Key:  VCWNAJUHTLWQQT-XCHBPHIQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA502491

   4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate

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: 630.86

Molecular Weight (Monoisotopic): 630.4132

AlogP: 6.41

#Rotatable Bonds: 16

Polar Surface Area: 119.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.81

CX Basic pKa: ┄

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: 2.41

References

1. Sun HH, White CB, Dedinas J, Cooper R, Sedlock DM..  (1991)  Methylpendolmycin, an indolactam from a Nocardiopsis sp.,  54  (5): [PMID:1800642] [10.1021/np50077a040]

Source

Source(1):

• Scientific Literature