ent-yahazuno

ID: ALA459108

Chembl Id: CHEMBL459108

PubChem CID: 21574173

Max Phase: Preclinical

Molecular Formula: C21H32O3

Molecular Weight: 332.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ent-Yahazuno | ent-yahazuno|CHEMBL459108

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

Standard InChI:  InChI=1S/C21H32O3/c1-19(2)9-5-10-20(3)17(19)8-11-21(4,24)18(20)13-14-12-15(22)6-7-16(14)23/h6-7,12,17-18,22-24H,5,8-11,13H2,1-4H3/t17-,18+,20-,21+/m0/s1

Standard InChI Key:  ZXQLWSVBDXTOCU-IZZBFERCSA-N

Alternative Forms

1. Parent:

   

   ALA459108

   Ent-yahazuno

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: 332.48

Molecular Weight (Monoisotopic): 332.2351

AlogP: 4.63

#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: 9.85

CX Basic pKa:

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: 2.62

References

1. Pérez-García E, Zubía E, Ortega MJ, Carballo JL..  (2005)  Merosesquiterpenes from two sponges of the genus Dysidea.,  68  (5): [PMID:15921404] [10.1021/np040237z]

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