Paraconiothin E; (2R*,3R*,4S*,5S*,7R*)-2,3,12-trihydroxyeremophila-9,11(13)-diene

ID: ALA4560899

Chembl Id: CHEMBL4560899

PubChem CID: 155558509

Max Phase: Preclinical

Molecular Formula: C15H24O3

Molecular Weight: 252.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CO)[C@@H]1CC=C2C[C@@H](O)[C@H](O)[C@@H](C)[C@]2(C)C1

Standard InChI:  InChI=1S/C15H24O3/c1-9(8-16)11-4-5-12-6-13(17)14(18)10(2)15(12,3)7-11/h5,10-11,13-14,16-18H,1,4,6-8H2,2-3H3/t10-,11-,13-,14-,15+/m1/s1

Standard InChI Key:  GCZCMFLJHYEXBX-BBIZWXPBSA-N

Alternative Forms

1. Parent:

   

   ALA4560899

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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: 252.35

Molecular Weight (Monoisotopic): 252.1725

AlogP: 1.64

#Rotatable Bonds: 2

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: 13.72

CX Basic pKa: ┄

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 2.96

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