(+)-dictyvaric acid

ID: ALA5209172

Chembl Id: CHEMBL5209172

PubChem CID: 12115996

Max Phase: Preclinical

Molecular Formula: C22H32O4

Molecular Weight: 360.49

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)[C@](C)(O)CC[C@@H]12

Standard InChI:  InChI=1S/C22H32O4/c1-20(2)9-5-10-21(3)17(20)8-11-22(4,26)18(21)13-15-12-14(19(24)25)6-7-16(15)23/h6-7,12,17-18,23,26H,5,8-11,13H2,1-4H3,(H,24,25)/t17-,18+,21-,22+/m0/s1

Standard InChI Key:  DJYPQIMHETVCBJ-GKJHBJHPSA-N

Alternative Forms

1. Parent:

   

   ALA5209172

   3-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.49

Molecular Weight (Monoisotopic): 360.2301

AlogP: 4.63

#Rotatable Bonds: 3

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.38

CX Basic pKa:

CX LogP: 4.75

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: 2.16

References

1. Wang X, Hu N, Kong W, Song B, Li S..  (2022)  Facile and divergent optimization of chromazonarol enabled the identification of simplified drimane meroterpenoids as novel pharmaceutical leads.,  227  [PMID:34653771] [10.1016/j.ejmech.2021.113912]

Source

Source(1):

• Scientific Literature