Absinthin

ID: ALA4647301

Cas Number: 1362-42-1

PubChem CID: 442138

Product Number: A412888, Order Now?

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]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13

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-ILOFNVQHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4647301

   Absinthin

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. Talmon M, Bosso L, Quaregna M, Lopatriello A, Rossi S, Gavioli D, Marotta P, Caprioglio D, Boldorini R, Miggiano R, Fresu LG, Pollastro F..  (2020)  Anti-inflammatory Activity of Absinthin and Derivatives in Human Bronchoepithelial Cells.,  83  (6): [PMID:32496797] [10.1021/acs.jnatprod.9b00685]

Source

Source(1):

• Scientific Literature