Natural Product: ENC000737

NPs Basic Information

Download MOL File
Name
9-Methylene-9H-fluorene
Molecular Formula C14H10
IUPAC Name*
9-methylidenefluorene
SMILES
C=C1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C14H10/c1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14/h2-9H,1H2
InChIKey
ZYASLTYCYTYKFC-UHFFFAOYSA-N
Synonyms
9-methylidenefluorene; 4425-82-5; 9-Methylene-9H-fluorene; 9H-Fluorene, 9-methylene-; dibenzofulvene; 9-Methylene-fluorene; fluorenylidenemethane; 9-METHYLIDENE-9H-FLUORENE; 9299E1P3CC; UNII-9299E1P3CC; 9-methylenefluorene; 9-Methylene-9H-fluorene #; DTXSID90196082; BCP31131; MFCD11850122; ZINC67738097; AKOS025296161; BS-16818; HY-100066; CS-0018044; EN300-223143; Q27271491; 9H-Fluorene, 9-methylene-;9-Methylene-9H-fluorene;9-Methylene-fluorene
CAS 4425-82-5
PubChem CID 78147
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Fluorenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Fluorenes

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: 178.23 ALogp: 3.7
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 14 QED Weighted: 0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.566 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.023 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.617
30% Bioavailability (F30%): 0.026

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.526 Plasma Protein Binding (PPB): 95.88%
Volume Distribution (VD): 0.957 Fu: 2.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.892 CYP1A2-substrate: 0.733
CYP2C19-inhibitor: 0.666 CYP2C19-substrate: 0.156
CYP2C9-inhibitor: 0.353 CYP2C9-substrate: 0.794
CYP2D6-inhibitor: 0.09 CYP2D6-substrate: 0.854
CYP3A4-inhibitor: 0.221 CYP3A4-substrate: 0.271

ADMET: Excretion

Clearance (CL): 6.737 Half-life (T1/2): 0.05

ADMET: Toxicity

hERG Blockers: 0.338 Human Hepatotoxicity (H-HT): 0.121
Drug-inuced Liver Injury (DILI): 0.876 AMES Toxicity: 0.745
Rat Oral Acute Toxicity: 0.877 Maximum Recommended Daily Dose: 0.877
Skin Sensitization: 0.111 Carcinogencity: 0.757
Eye Corrosion: 0.004 Eye Irritation: 0.185
Respiratory Toxicity: 0.031
*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 0.538 D08FTG 0.475
ENC000047 0.449 D04WFD 0.408
ENC000036 0.429 D01KHH 0.397
ENC001371 0.412 D0Y5UG 0.397
ENC000171 0.407 D06FES 0.397
ENC001388 0.397 D0Q2MN 0.397
ENC000321 0.392 D0QL3P 0.397
ENC001372 0.391 D0E0RY 0.392
ENC001375 0.390 D00TLN 0.377
ENC004648 0.375 D0B1FE 0.375
*Note: the compound similarity was calculated by RDKIT.