Paraconiothin H; 2-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-4,5-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

ID: ALA4467778

Chembl Id: CHEMBL4467778

PubChem CID: 155532608

Max Phase: Preclinical

Molecular Formula: C15H18O3

Molecular Weight: 246.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CO)c1ccc2c(c1C)[C@@H](C)C[C@H](O)C2=O

Standard InChI:  InChI=1S/C15H18O3/c1-8-6-13(17)15(18)12-5-4-11(9(2)7-16)10(3)14(8)12/h4-5,8,13,16-17H,2,6-7H2,1,3H3/t8-,13-/m0/s1

Standard InChI Key:  AGYXMBGDBLOSSN-SDBXPKJASA-N

Alternative Forms

1. Parent:

   

   ALA4467778

   ---

Molecule Features

Natural Product: No

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: 246.31

Molecular Weight (Monoisotopic): 246.1256

AlogP: 2.05

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.30

CX Basic pKa: ┄

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: 1.80

References

1. Nakashima KI, Tomida J, Hirai T, Kawamura Y, Inoue M..  (2019)  Paraconiothins A-J: Sesquiterpenoids from the Endophytic Fungus Paraconiothyrium brasiliense ECN258.,  82  (12): [PMID:31815465] [10.1021/acs.jnatprod.9b00638]

Source

Source(1):

• Scientific Literature