20-deoxyphorbol-5beta-hydroxy-12-tiglate-13-phenylacetate

ID: ALA4872676

PubChem CID: 164623557

Max Phase: Preclinical

Molecular Formula: C32H38O8

Molecular Weight: 550.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C(/C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)C(C)=C[C@H]2[C@H]2C(C)(C)[C@]12OC(=O)c1ccccc1

Standard InChI:  InChI=1S/C32H38O8/c1-8-16(2)27(35)39-26-19(5)30(37)21(14-17(3)24(33)31(38)22(30)15-18(4)25(31)34)23-29(6,7)32(23,26)40-28(36)20-12-10-9-11-13-20/h8-15,19,21-24,26,33,37-38H,1-7H3/b16-8-/t19-,21+,22+,23+,24-,26-,30-,31+,32-/m1/s1

Standard InChI Key:  KXMGHGHMADSFDC-JZTTVYESSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872676

   ---

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: 550.65

Molecular Weight (Monoisotopic): 550.2567

AlogP: 3.31

#Rotatable Bonds: 4

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: 11.71

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: 2.69

References

1. Tostes JBF, Carvalho ALD, Ribeiro da Silva AJ, Mourão PJP, Rossi ÁD, Tanuri A, Siani AC..  (2021)  Phorbol Esters from the Latex of Euphorbia umbellata: Bioguided Isolation of Highly Potent HIV-1 Latency Interrupters in Virus Reservoir Cells.,  84  (5.0): [PMID:33909429] [10.1021/acs.jnatprod.0c01092]

Source

Source(1):

• Scientific Literature