Natural Product: ENC000980

NPs Basic Information

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Name
Pestalotin
Molecular Formula C11H18O4
IUPAC Name*
(2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES
CCCC[C@@H]([C@@H]1CC(=CC(=O)O1)OC)O
InChI
InChI=1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKey
YFIMUDXPJZVJJO-UWVGGRQHSA-N
Synonyms
Pestalotin; 34565-32-7; (+/-)-Pestalotin; (2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one; (-)-pestalotin; C11H18O4; (2S)-2-((1S)-1-Hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one; 6-(1-hydroxypentyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one; ACon1_001546; DTXSID20956075; CHEBI:182798; ZINC5821894; (6S)-6-[(1S)-1-Hydroxypentyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one; NCGC00180394-01; HY-119328; CS-0067052; BRD-K86217670-001-01-9; NCGC00180394-02!(2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
CAS 34565-32-7
PubChem CID 182201
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 214.26 ALogp: 1.6
HBD: 1 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.71

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.55 MDCK Permeability: 0.00004520
Pgp-inhibitor: 0.152 Pgp-substrate: 0.098
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.161
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.735 Plasma Protein Binding (PPB): 34.39%
Volume Distribution (VD): 0.635 Fu: 52.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.133 CYP1A2-substrate: 0.301
CYP2C19-inhibitor: 0.088 CYP2C19-substrate: 0.836
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.229
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.304
CYP3A4-inhibitor: 0.074 CYP3A4-substrate: 0.305

ADMET: Excretion

Clearance (CL): 12.753 Half-life (T1/2): 0.864

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.322
Drug-inuced Liver Injury (DILI): 0.206 AMES Toxicity: 0.076
Rat Oral Acute Toxicity: 0.556 Maximum Recommended Daily Dose: 0.822
Skin Sensitization: 0.966 Carcinogencity: 0.499
Eye Corrosion: 0.902 Eye Irritation: 0.954
Respiratory Toxicity: 0.768
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005857 1.000 D0L1WV 0.304
ENC002876 0.647 D0ZI4H 0.224
ENC005201 0.647 D0N3NO 0.211
ENC005858 0.647 D0CT4D 0.209
ENC002838 0.479 D0V0IX 0.207
ENC005200 0.479 D01WUA 0.200
ENC005577 0.456 D07AHW 0.200
ENC000899 0.426 D0L7AS 0.198
ENC005564 0.390 D00HCQ 0.198
ENC005892 0.360 D0Y3KG 0.196
*Note: the compound similarity was calculated by RDKIT.