Albaconol

ID: ALA512488

Chembl Id: CHEMBL512488

PubChem CID: 5317148

Max Phase: Preclinical

Molecular Formula: C22H34O3

Molecular Weight: 346.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Albaconol | Albaconol|CHEMBL512488|2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methylbenzene-1,3-diol|CHEBI:202365|BDBM50260043

Canonical SMILES:  Cc1cc(O)c(C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c(O)c1

Standard InChI:  InChI=1S/C22H34O3/c1-14-11-16(23)15(17(24)12-14)13-19-21(4)9-6-8-20(2,3)18(21)7-10-22(19,5)25/h11-12,18-19,23-25H,6-10,13H2,1-5H3/t18-,19+,21-,22+/m0/s1

Standard InChI Key:  APLGGFLATUGFCO-YUVXSKOASA-N

Alternative Forms

1. Parent:

   

   ALA512488

   ALBACONOL

Molecule Features

Natural Product: Yes

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: 346.51

Molecular Weight (Monoisotopic): 346.2508

AlogP: 4.94

#Rotatable Bonds: 2

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.68

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 2.23

References

1. Zjawiony JK..  (2004)  Biologically active compounds from Aphyllophorales (polypore) fungi.,  67  (2): [PMID:14987072] [10.1021/np030372w]

2. 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