Natural Product: ENC002032

NPs Basic Information

Download MOL File
Name
periconicin A
Molecular Formula C20H28O3
IUPAC Name*
(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
SMILES
C[C@H]1[C@H]2C[C@@]3(CCC(=C3C/C=C(\[C@@H]2C(=O)[C@H]1O)/C=O)C(C)C)C
InChI
InChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1
InChIKey
IUXNFOSJQWRNNO-ZFOLLOEKSA-N
Synonyms
periconicin A; (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde; CHEMBL465544; CHEBI:185839; LMPR0104350002
CAS NA
PubChem CID 10471036
ChEMBL ID CHEMBL465544
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclic alcohols and deriv

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: 316.4 ALogp: 3.0
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.613

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00002950
Pgp-inhibitor: 0.416 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.057

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.935 Plasma Protein Binding (PPB): 84.28%
Volume Distribution (VD): 1.599 Fu: 3.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.05 CYP1A2-substrate: 0.638
CYP2C19-inhibitor: 0.139 CYP2C19-substrate: 0.849
CYP2C9-inhibitor: 0.142 CYP2C9-substrate: 0.057
CYP2D6-inhibitor: 0.163 CYP2D6-substrate: 0.093
CYP3A4-inhibitor: 0.914 CYP3A4-substrate: 0.734

ADMET: Excretion

Clearance (CL): 9.239 Half-life (T1/2): 0.085

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.122
Drug-inuced Liver Injury (DILI): 0.344 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.162 Maximum Recommended Daily Dose: 0.806
Skin Sensitization: 0.69 Carcinogencity: 0.222
Eye Corrosion: 0.004 Eye Irritation: 0.033
Respiratory Toxicity: 0.782
*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
ENC004252 0.814 D04SFH 0.262
ENC006039 0.416 D0D2TN 0.239
ENC002981 0.321 D0I2SD 0.238
ENC003251 0.320 D01CKY 0.236
ENC003783 0.314 D0G8BV 0.235
ENC002000 0.314 D0K0EK 0.235
ENC003777 0.312 D0K7LU 0.233
ENC002982 0.311 D0I1LH 0.229
ENC003687 0.295 D0P0HT 0.229
ENC001559 0.294 D08PIQ 0.227
*Note: the compound similarity was calculated by RDKIT.