Natural Product: ENC003797

NPs Basic Information

Download MOL File
Name
Pycnophorin
Molecular Formula C27H40O4
IUPAC Name*
3-[2-[(2R,4aS,5R,8aS)-2,4a-dimethyl-5-(4-methylpent-3-enyl)-6-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalen-2-yl]ethyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILES
CC1=C(OC(=O)C(=C1O)CC[C@]2(CC[C@]3([C@H](C2)CCC(=O)[C@@H]3CCC=C(C)C)C)C)C
InChI
InChI=1S/C27H40O4/c1-17(2)8-7-9-22-23(28)11-10-20-16-26(5,14-15-27(20,22)6)13-12-21-24(29)18(3)19(4)31-25(21)30/h8,20,22,29H,7,9-16H2,1-6H3/t20-,22-,26-,27-/m0/s1
InChIKey
FPYZZNAGOQEQIN-LQMNMMRTSA-N
Synonyms
Pycnophorin; DTXSID101318314; HY-N10278; CS-0373472; 103630-05-3
CAS 103630-05-3
PubChem CID 139588482
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: Pyranones and derivatives

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: 428.6 ALogp: 6.4
HBD: 1 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 63.6 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.532

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.672 MDCK Permeability: 0.00001880
Pgp-inhibitor: 0.883 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.84
30% Bioavailability (F30%): 0.891

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.392 Plasma Protein Binding (PPB): 97.73%
Volume Distribution (VD): 3.147 Fu: 2.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.133 CYP1A2-substrate: 0.608
CYP2C19-inhibitor: 0.206 CYP2C19-substrate: 0.866
CYP2C9-inhibitor: 0.405 CYP2C9-substrate: 0.896
CYP2D6-inhibitor: 0.065 CYP2D6-substrate: 0.701
CYP3A4-inhibitor: 0.69 CYP3A4-substrate: 0.18

ADMET: Excretion

Clearance (CL): 7.504 Half-life (T1/2): 0.139

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.891
Drug-inuced Liver Injury (DILI): 0.426 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.579 Maximum Recommended Daily Dose: 0.134
Skin Sensitization: 0.487 Carcinogencity: 0.14
Eye Corrosion: 0.004 Eye Irritation: 0.013
Respiratory Toxicity: 0.797
*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
ENC002960 0.331 D0X7XG 0.253
ENC002301 0.313 D03VFL 0.237
ENC005152 0.299 D04GJN 0.236
ENC003782 0.288 D04FBR 0.230
ENC002750 0.287 D0W2EK 0.228
ENC001604 0.287 D04VIS 0.226
ENC003420 0.286 D04SFH 0.226
ENC003214 0.283 D0X4RS 0.226
ENC002168 0.283 D0L7AS 0.225
ENC003698 0.282 D0G8BV 0.223
*Note: the compound similarity was calculated by RDKIT.