Peniciisocoumarin A

ID: ALA4458558

Chembl Id: CHEMBL4458558

PubChem CID: 155526814

Max Phase: Preclinical

Molecular Formula: C14H22O5

Molecular Weight: 270.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](O)CCC[C@@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1

Standard InChI:  InChI=1S/C14H22O5/c1-8(15)3-2-4-11-6-9-5-10(16)7-12(17)13(9)14(18)19-11/h8-11,15-17H,2-7H2,1H3/t8-,9-,10+,11+/m0/s1

Standard InChI Key:  VAFJHMAUNASGIZ-UKKRHICBSA-N

Alternative Forms

1. Parent:

   

   ALA4458558

   ---

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: 270.32

Molecular Weight (Monoisotopic): 270.1467

AlogP: 1.44

#Rotatable Bonds: 4

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.39

CX Basic pKa: ┄

CX LogP: 0.46

CX LogD: 0.45

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: 2.13

References

1. Bai M, Zheng CJ, Huang GL, Mei RQ, Wang B, Luo YP, Zheng C, Niu ZG, Chen GY..  (2019)  Bioactive Meroterpenoids and Isocoumarins from the Mangrove-Derived Fungus Penicillium sp. TGM112.,  82  (5): [PMID:30990038] [10.1021/acs.jnatprod.8b00866]

Source

Source(1):

• Scientific Literature