NPs Basic Information

Name
Tenellone C
Molecular Formula C25H28O7
IUPAC Name*
6-hydroxy-2-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoic acid
SMILES
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)C(=O)C3=C(C=CC(=C3C(=O)O)O)CC=C(C)C
InChI
InChI=1S/C25H28O7/c1-13(2)6-7-15-8-9-17(26)21(24(28)29)20(15)22(27)16-10-14(3)11-18-23(16)32-19(12-31-18)25(4,5)30/h6,8-11,19,26,30H,7,12H2,1-5H3,(H,28,29)/t19-/m0/s1
InChIKey
ZEKIVNGGENIILG-IBGZPJMESA-N
Synonyms
Tenellone C
CAS NA
PubChem CID 139591098
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 440.5 ALogp: 5.0
HBD: 3 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 32 QED Weighted: 0.442

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.879 MDCK Permeability: 0.00001400
Pgp-inhibitor: 0.592 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.035 Plasma Protein Binding (PPB): 95.29%
Volume Distribution (VD): 0.474 Fu: 3.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.197 CYP1A2-substrate: 0.104
CYP2C19-inhibitor: 0.142 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.726 CYP2C9-substrate: 0.162
CYP2D6-inhibitor: 0.819 CYP2D6-substrate: 0.145
CYP3A4-inhibitor: 0.127 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 3.835 Half-life (T1/2): 0.221

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.54
Drug-inuced Liver Injury (DILI): 0.981 AMES Toxicity: 0.158
Rat Oral Acute Toxicity: 0.208 Maximum Recommended Daily Dose: 0.308
Skin Sensitization: 0.1 Carcinogencity: 0.664
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.236
*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
ENC004763 0.862 D0Q0PR 0.306
ENC003968 0.613 D00KRE 0.248
ENC003569 0.613 D0W7WC 0.242
ENC003568 0.613 D00NJL 0.240
ENC003962 0.586 D07MGA 0.235
ENC003963 0.586 D0F7CS 0.235
ENC004126 0.541 D0N1FS 0.233
ENC003965 0.466 D0N0RU 0.228
ENC003964 0.466 D0Y7PG 0.228
ENC003966 0.466 D06BLQ 0.228
*Note: the compound similarity was calculated by RDKIT.