ID: ALA5269428

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Representations

Canonical SMILES:  CC(C)/C(=C/c1ccc2c3c1C(=O)O[C@H]3CCC2(C)C)C(=O)O

Standard InChI:  InChI=1S/C19H22O4/c1-10(2)12(17(20)21)9-11-5-6-13-16-14(7-8-19(13,3)4)23-18(22)15(11)16/h5-6,9-10,14H,7-8H2,1-4H3,(H,20,21)/b12-9-/t14-/m0/s1

Standard InChI Key:  RKUYNLRCIIUKQN-UQTJOTSZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 314.38

Molecular Weight (Monoisotopic): 314.1518

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa:

CX LogP: 4.39

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: 1.47

References

1. Sadeghi Z, Cerulli A, Marzocco S, Moridi Farimani M, Masullo M, Piacente S..  (2023)  Anti-inflammatory Activity of Tanshinone-Related Diterpenes from Perovskia artemisioides Roots.,  86  (4): [PMID:37040078] [10.1021/acs.jnatprod.2c01004]

Source

Source(1):

• Scientific Literature