Natural Product: ENC000171

NPs Basic Information

Download MOL File
Name
9H-Xanthene
Molecular Formula C13H10O
IUPAC Name*
9H-xanthene
SMILES
C1C2=CC=CC=C2OC3=CC=CC=C31
InChI
InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
InChIKey
GJCOSYZMQJWQCA-UHFFFAOYSA-N
Synonyms
9H-Xanthene; XANTHENE; 92-83-1; 10H-9-Oxaanthracene; Xanthan; Dibenzo[a,e]pyran; NSC 46931; 9-oxa-9,10-dihydroanthracene; CHEBI:10057; NSC-46931; A762Z8101Y; Xanthenes; SMR000857210; EINECS 202-194-4; BRN 0133939; xanthene-; AI3-01544; UNII-A762Z8101Y; Xanthene, 99%; Dibenzopyran, tricyclic; SCHEMBL4267; 5-17-02-00252 (Beilstein Handbook Reference); MLS001333245; MLS001333246; CHEMBL486760; DTXSID1059070; HMS2231P24; HMS3371P15; ZINC967535; NSC46931; MFCD00005055; AKOS016008734; CS-W017106; NCGC00247062-01; AS-56278; 4-(ACETOXYMETHYL)BENZENEBORONICACID; DB-057333; FT-0603304; X0003; C01464; D70448; EN300-7407236; A859966; AE-562/43285774; Q413791; (R)-2-Piperazinecarboxylic acid dihydrochloride, 98%; Z1255415427
CAS 92-83-1
PubChem CID 7107
ChEMBL ID CHEMBL486760
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthenes

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: 182.22 ALogp: 3.5
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 3
Heavy Atoms: 14 QED Weighted: 0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.709 MDCK Permeability: 0.00003000
Pgp-inhibitor: 0.013 Pgp-substrate: 0.034
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.862
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.628 Plasma Protein Binding (PPB): 97.59%
Volume Distribution (VD): 0.841 Fu: 2.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.955 CYP1A2-substrate: 0.597
CYP2C19-inhibitor: 0.943 CYP2C19-substrate: 0.2
CYP2C9-inhibitor: 0.582 CYP2C9-substrate: 0.864
CYP2D6-inhibitor: 0.106 CYP2D6-substrate: 0.75
CYP3A4-inhibitor: 0.11 CYP3A4-substrate: 0.566

ADMET: Excretion

Clearance (CL): 11.166 Half-life (T1/2): 0.565

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.727 AMES Toxicity: 0.359
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.21
Skin Sensitization: 0.713 Carcinogencity: 0.628
Eye Corrosion: 0.011 Eye Irritation: 0.966
Respiratory Toxicity: 0.373
*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
ENC000159 0.620 D0DV3O 0.463
ENC000681 0.479 D0R6RO 0.443
ENC000036 0.446 D0QL3P 0.412
ENC000047 0.440 D06FES 0.411
ENC000737 0.407 D04WFD 0.403
ENC000038 0.396 D01UTL 0.403
ENC000321 0.385 D06ZUK 0.392
ENC001050 0.377 D0Y5UG 0.392
ENC003440 0.370 D04QZD 0.391
ENC000732 0.369 D00HZV 0.382
*Note: the compound similarity was calculated by RDKIT.