Absinthin

ID: ALA4462296

Chembl Id: CHEMBL4462296

PubChem CID: 59770906

Max Phase: Preclinical

Molecular Formula: C30H40O6

Molecular Weight: 496.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C[C@@H]2[C@@H]3C4C(=C(C)[C@@H]3[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O

Standard InChI:  InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22?,23-,24-,25-,28-,29-,30+/m0/s1

Standard InChI Key:  PZHWYURJZAPXAN-UOBXSBIHSA-N

Alternative Forms

1. Parent:

   

   ALA4462296

   (1R,2R,5S,8S,9S,12S,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

Molecule Features

Natural Product: Yes

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: 496.64

Molecular Weight (Monoisotopic): 496.2825

AlogP: 3.80

#Rotatable Bonds: ┄

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 2.64

References

1.  (2015)  Bitter taste receptors, 

Source

Source(1):

• Patent Bioactivity Data