Natural Product: ENC003214

NPs Basic Information

Download MOL File
Name
2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
Molecular Formula C22H30O4
IUPAC Name*
2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILES
C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC3=C(C(=O)C(=CC3=O)CO)O)(C)C
InChI
InChI=1S/C22H30O4/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)11-15-17(24)10-14(12-23)19(25)20(15)26/h10,16,18,23,26H,1,5-9,11-12H2,2-4H3/t16-,18-,22+/m1/s1
InChIKey
KNEPVLLGXUSFJS-CDMIOBSGSA-N
Synonyms
tauranin; 6752-85-8
CAS NA
PubChem CID 101967117
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Quinone and hydroquinone
          • Direct Parent: Prenylquinones

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: 358.5 ALogp: 4.4
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.876 MDCK Permeability: 0.00001740
Pgp-inhibitor: 0.408 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.89

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.079 Plasma Protein Binding (PPB): 99.06%
Volume Distribution (VD): 3.64 Fu: 1.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.191 CYP1A2-substrate: 0.794
CYP2C19-inhibitor: 0.403 CYP2C19-substrate: 0.367
CYP2C9-inhibitor: 0.41 CYP2C9-substrate: 0.949
CYP2D6-inhibitor: 0.373 CYP2D6-substrate: 0.477
CYP3A4-inhibitor: 0.165 CYP3A4-substrate: 0.146

ADMET: Excretion

Clearance (CL): 3.874 Half-life (T1/2): 0.698

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.038
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.113
Rat Oral Acute Toxicity: 0.116 Maximum Recommended Daily Dose: 0.335
Skin Sensitization: 0.92 Carcinogencity: 0.037
Eye Corrosion: 0.025 Eye Irritation: 0.918
Respiratory Toxicity: 0.87
*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
ENC002494 0.810 D04VIS 0.353
ENC002490 0.753 D0S0NK 0.344
ENC002493 0.753 D01CKY 0.275
ENC000956 0.548 D0D2VS 0.272
ENC002492 0.511 D0IX6I 0.270
ENC002141 0.459 D0G8BV 0.264
ENC002491 0.439 D0IL7L 0.259
ENC003143 0.414 D0F2AK 0.257
ENC005585 0.396 D04ATM 0.252
ENC001844 0.396 D0L2LS 0.250
*Note: the compound similarity was calculated by RDKIT.