Psiadin; ent-kaur-16(17)-ene-18,19-dihydroxy-2-one

ID: ALA5170332

Chembl Id: CHEMBL5170332

PubChem CID: 168270112

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Names and Identifiers

Canonical SMILES:  C=C1C[C@]23CC[C@@H]4C(CO)(CO)CC(=O)C[C@@]4(C)[C@@H]2CC[C@H]1C3

Standard InChI:  InChI=1S/C20H30O3/c1-13-7-19-6-5-17-18(2,16(19)4-3-14(13)8-19)9-15(23)10-20(17,11-21)12-22/h14,16-17,21-22H,1,3-12H2,2H3/t14-,16-,17-,18-,19-/m0/s1

Standard InChI Key:  IGOMNRZBTQVLBU-GBBGEASQSA-N

Alternative Forms

1. Parent:

   

   ALA5170332

   ---

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: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 3.10

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 2.94

References

1. Donadio G, Chini MG, Parisi V, Mensitieri F, Malafronte N, Bifulco G, Bisio A, De Tommasi N, Bader A..  (2022)  Diterpenoid Constituents of Psiadia punctulata and Evaluation of Their Antimicrobial Activity.,  85  (7.0): [PMID:35748331] [10.1021/acs.jnatprod.1c01093]

Source

Source(1):

• Scientific Literature