Natural Product: ENC001112

NPs Basic Information

Download MOL File
Name
(1S)-spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,8-diol
Molecular Formula C20H16O4
IUPAC Name*
(1S)-spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,8-diol
SMILES
C1CC2(C3=C([C@H]1O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2
InChI
InChI=1S/C20H16O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-9,15,21-22H,10-11H2/t15-/m0/s1
InChIKey
VPWWOWTXVIXWBW-HNNXBMFYSA-N
Synonyms
CJ-12371; CHEMBL455963; CJ-12,371; (1S)-Spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,8-diol
CAS NA
PubChem CID 487653
ChEMBL ID CHEMBL455963
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 320.3 ALogp: 3.6
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 58.9 Aromatic Rings: 5
Heavy Atoms: 24 QED Weighted: 0.634

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.001 MDCK Permeability: 0.00001890
Pgp-inhibitor: 0.024 Pgp-substrate: 0.257
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.065
30% Bioavailability (F30%): 0.674

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.506 Plasma Protein Binding (PPB): 97.54%
Volume Distribution (VD): 0.747 Fu: 1.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.822 CYP1A2-substrate: 0.471
CYP2C19-inhibitor: 0.9 CYP2C19-substrate: 0.363
CYP2C9-inhibitor: 0.9 CYP2C9-substrate: 0.944
CYP2D6-inhibitor: 0.717 CYP2D6-substrate: 0.329
CYP3A4-inhibitor: 0.686 CYP3A4-substrate: 0.606

ADMET: Excretion

Clearance (CL): 8.167 Half-life (T1/2): 0.731

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.296
Drug-inuced Liver Injury (DILI): 0.284 AMES Toxicity: 0.946
Rat Oral Acute Toxicity: 0.737 Maximum Recommended Daily Dose: 0.938
Skin Sensitization: 0.772 Carcinogencity: 0.952
Eye Corrosion: 0.003 Eye Irritation: 0.707
Respiratory Toxicity: 0.931
*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
ENC005582 1.000 D06TJJ 0.327
ENC005583 0.810 D0H8QL 0.267
ENC005524 0.810 D08CCE 0.262
ENC001956 0.707 D0H6QU 0.257
ENC003746 0.644 D03KQF 0.257
ENC002531 0.596 D0O6IZ 0.255
ENC002530 0.578 D02NTO 0.255
ENC000996 0.573 D0H6TP 0.253
ENC005548 0.562 D0I0DL 0.252
ENC003199 0.560 D06ZEE 0.252
*Note: the compound similarity was calculated by RDKIT.