Diacetylclinopodiolide A

ID: ALA4472157

PubChem CID: 155535787

Max Phase: Preclinical

Molecular Formula: C25H32O7

Molecular Weight: 444.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(C(C)C)cc2c(c1OC(C)=O)[C@]13CCC[C@](C)([C@H](OC(C)=O)OC1=O)[C@@H]3CC2

Standard InChI:  InChI=1S/C25H32O7/c1-13(2)17-12-16-8-9-18-24(5)10-7-11-25(18,22(28)32-23(24)31-15(4)27)19(16)21(20(17)29-6)30-14(3)26/h12-13,18,23H,7-11H2,1-6H3/t18-,23+,24-,25+/m0/s1

Standard InChI Key:  ZHKLRQDNLMPQEM-LVEBQJTPSA-N

Molfile:  

 
     RDKit          2D

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  5 14  1  0
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  3 24  2  0
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  6 26  1  0
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 28 30  2  0
 25 31  1  0
 31 32  1  0
 31 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4472157

   ---

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: 444.52

Molecular Weight (Monoisotopic): 444.2148

AlogP: 4.18

#Rotatable Bonds: 4

Polar Surface Area: 88.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 2.03

References

1. Bustos-Brito C, Joseph-Nathan P, Burgueño-Tapia E, Martínez-Otero D, Nieto-Camacho A, Calzada F, Yépez-Mulia L, Esquivel B, Quijano L..  (2019)  Structure and Absolute Configuration of Abietane Diterpenoids from Salvia clinopodioides: Antioxidant, Antiprotozoal, and Antipropulsive Activities.,  82  (5): [PMID:31063376] [10.1021/acs.jnatprod.8b00952]

Source

Source(1):

• Scientific Literature