tetrahydroangeolide

ID: ALA3596583

Chembl Id: CHEMBL3596583

PubChem CID: 122182878

Max Phase: Preclinical

Molecular Formula: C24H32O4

Molecular Weight: 384.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C=C1\OC(=O)C2CC3CCC12C1(OC(=O)C2=C1CCCC2)C3CCC

Standard InChI:  InChI=1S/C24H32O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h11,15,17,19H,3-10,12-14H2,1-2H3/b20-11-

Standard InChI Key:  GHMVYCUZBHWCDF-JAIQZWGSSA-N

Alternative Forms

1. Parent:

   

   ALA3596583

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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: 384.52

Molecular Weight (Monoisotopic): 384.2301

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: 2.38

References

1. Joshi P, Singh S, Wani A, Sharma S, Jain SK, Singh B, Gupta BD, Satti NK, Koul S, Khan IA, Kumar A, Bharate SB, Vishwakarma RA.  (2014)  Osthol and curcumin as inhibitors of human Pgp and multidrug efflux pumps of Staphylococcus aureus: reversing the resistance against frontline antibacterial drugs,  5  (10): [10.1039/C4MD00196F]

Source

Source(1):

• Scientific Literature