ID: ALA4642192

Max Phase: Preclinical

Molecular Formula: C38H48O6

Molecular Weight: 600.80

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C2C=C([C@H](C)C(=O)OCCc3ccccc3)CC[C@](C)(O)[C@@H]2[C@H]2[C@@H]3CC4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]35)[C@@H]12

Standard InChI:  InChI=1S/C38H48O6/c1-20(33(39)42-17-14-23-10-8-7-9-11-23)24-12-15-35(4,41)30-26(18-24)21(2)29-28(30)27-19-37(6)38(29)31(27)36(5,44-37)16-13-25-22(3)34(40)43-32(25)38/h7-11,18,20,22,25,27-32,41H,12-17,19H2,1-6H3/t20-,22-,25-,27-,28-,29-,30-,31-,32-,35-,36-,37?,38?/m0/s1

Standard InChI Key:  LJGGYJHLZDCXGO-LHDYPXLBSA-N

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

Properties

Molecular Weight: 600.80

Molecular Weight (Monoisotopic): 600.3451

AlogP: 6.21

#Rotatable Bonds: 5

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.40

Np Likeness Score: 2.15

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