Paraconiothin I; (2R*,4S*)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylbenzene]-4-methylbutan-1,2-diol

ID: ALA4549663

Chembl Id: CHEMBL4549663

PubChem CID: 155543500

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CO)c1ccc([C@@H](C)C[C@@H](O)CO)c(C)c1

Standard InChI:  InChI=1S/C15H22O3/c1-10-6-13(12(3)8-16)4-5-15(10)11(2)7-14(18)9-17/h4-6,11,14,16-18H,3,7-9H2,1-2H3/t11-,14+/m0/s1

Standard InChI Key:  IARPBESLVVNUNI-SMDDNHRTSA-N

Alternative Forms

1. Parent:

   

   ALA4549663

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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: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 1.85

#Rotatable Bonds: 6

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: 0.90

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