Natural Product: ENC002003

NPs Basic Information

Download MOL File
Name
Funalenone
Molecular Formula C15H12O6
IUPAC Name*
4,6,7,9-tetrahydroxy-8-methoxy-3-methylphenalen-1-one
SMILES
CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)OC)O
InChI
InChI=1S/C15H12O6/c1-5-3-6(16)10-12-9(5)7(17)4-8(18)11(12)14(20)15(21-2)13(10)19/h3-4,17-20H,1-2H3
InChIKey
LHEJVMYQRYQFKB-UHFFFAOYSA-N
Synonyms
Funalenone; 259728-61-5; 8-deoxyxanthoherquein; 1H-Phenalen-1-one, 3,4,7,9-tetrahydroxy-2-methoxy-6-methyl-; 4,6,7,9-tetrahydroxy-8-methoxy-3-methylphenalen-1-one; 3,4,7,9-tetrahydroxy-2-methoxy-6-methyl-1H-phenalen-1-one; CHEBI:65932; DTXSID00438324; J-016199; 3,4,7,9-tetrahydroxy-2-methoxy-6-methyl-phenalen-1-one; 1H-Phenalen-1-one,3,4,7,9-tetrahydroxy-2-methoxy-6-methyl-
CAS 259728-61-5
PubChem CID 10334284
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenalenes
        • Subclass: Phenalenones
          • Direct Parent: Phenalenones

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: 288.25 ALogp: 2.8
HBD: 4 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.642

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.282 MDCK Permeability: 0.00000393
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.245 20% Bioavailability (F20%): 0.185
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 92.75%
Volume Distribution (VD): 0.67 Fu: 18.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.948 CYP1A2-substrate: 0.762
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.497 CYP2C9-substrate: 0.684
CYP2D6-inhibitor: 0.078 CYP2D6-substrate: 0.204
CYP3A4-inhibitor: 0.067 CYP3A4-substrate: 0.045

ADMET: Excretion

Clearance (CL): 7.613 Half-life (T1/2): 0.787

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.489
Rat Oral Acute Toxicity: 0.055 Maximum Recommended Daily Dose: 0.506
Skin Sensitization: 0.942 Carcinogencity: 0.046
Eye Corrosion: 0.412 Eye Irritation: 0.935
Respiratory Toxicity: 0.254
*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
ENC000966 0.420 D0K8KX 0.318
ENC000336 0.420 D06GCK 0.316
ENC004201 0.418 D07MGA 0.300
ENC004675 0.414 D04AIT 0.295
ENC002516 0.413 D0WY9N 0.274
ENC005647 0.413 D0G4KG 0.253
ENC003447 0.413 D0AZ8C 0.252
ENC004922 0.402 D0FX2Q 0.235
ENC002107 0.402 D07JHH 0.235
ENC000335 0.400 D01XWG 0.233
*Note: the compound similarity was calculated by RDKIT.