(-)-Neopestolide A

ID: ALA5186133

Chembl Id: CHEMBL5186133

PubChem CID: 168283457

Max Phase: Preclinical

Molecular Formula: C21H20O7

Molecular Weight: 384.38

Names and Identifiers

Canonical SMILES:  C=C1CO[C@H](c2ccc3c(c2OC)C(=O)OCc2cc(C)cc(O)c2O3)[C@H]1O

Standard InChI:  InChI=1S/C21H20O7/c1-10-6-12-9-27-21(24)16-15(28-18(12)14(22)7-10)5-4-13(19(16)25-3)20-17(23)11(2)8-26-20/h4-7,17,20,22-23H,2,8-9H2,1,3H3/t17-,20+/m0/s1

Standard InChI Key:  YJFXZJAGYQVREK-FXAWDEMLSA-N

Alternative Forms

1. Parent:

   

   ALA5186133

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 384.38

Molecular Weight (Monoisotopic): 384.1209

AlogP: 3.16

#Rotatable Bonds: 2

Polar Surface Area: 94.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 1.55

References

1. Li C, Xu Y, Fu P, Guo L, Che Y..  (2022)  Neopestolides A-D, Diphenyl Ether Derivatives from the Plant Endophytic Fungus Neopestalotiopsis sp.,  85  (3.0): [PMID:35049297] [10.1021/acs.jnatprod.1c01031]

Source

Source(1):

• Scientific Literature