Pericoterpenoid A

ID: ALA4566252

Chembl Id: CHEMBL4566252

PubChem CID: 139585145

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(CO)c2ccc(C(=O)O)cc12

Standard InChI:  InChI=1S/C15H16O3/c1-9(2)12-5-4-11(8-16)13-6-3-10(15(17)18)7-14(12)13/h3-7,9,16H,8H2,1-2H3,(H,17,18)

Standard InChI Key:  XDFBDNHBCVBCQX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4566252

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.99

CX Basic pKa:

CX LogP: 3.10

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 0.56

References

1. Huang L, Ding L, Li X, Wang N, Yan Y, Yang M, Cui W, Benjamin Naman C, Cheng K, Zhang W, Zhang B, Jin H, He S..  (2019)  A new lateral root growth inhibitor from the sponge-derived fungus Aspergillus sp. LS45.,  29  (13): [PMID:31078410] [10.1016/j.bmcl.2019.04.051]

2. Li X, Gao J, Li M, Cui H, Jiang W, Tu ZC, Yuan T..  (2021)  Aromatic Cadinane Sesquiterpenoids from the Fruiting Bodies of Phellinus pini Block SARS-CoV-2 Spike-ACE2 Interaction.,  84  (8.0): [PMID:34351742] [10.1021/acs.jnatprod.1c00426]

Source

Source(1):

• Scientific Literature