Paraconiothin C; 3,12-dihydroxyeremophila-9,11(13)-diene

ID: ALA4459695

Chembl Id: CHEMBL4459695

PubChem CID: 155527301

Max Phase: Preclinical

Molecular Formula: C15H24O2

Molecular Weight: 236.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CO)[C@H]1CC=C2CC[C@@H](O)[C@H](C)[C@@]2(C)C1

Standard InChI:  InChI=1S/C15H24O2/c1-10(9-16)12-4-5-13-6-7-14(17)11(2)15(13,3)8-12/h5,11-12,14,16-17H,1,4,6-9H2,2-3H3/t11-,12-,14+,15+/m0/s1

Standard InChI Key:  VDLDBDDHAKELKL-DDHJSBNISA-N

Alternative Forms

1. Parent:

   

   ALA4459695

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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: 236.35

Molecular Weight (Monoisotopic): 236.1776

AlogP: 2.67

#Rotatable Bonds: 2

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: 3.22

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