Natural Product: ENC000670

NPs Basic Information

Download MOL File
Name
Spinulosin
Molecular Formula C8H8O5
IUPAC Name*
2,5-dihydroxy-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
SMILES
CC1=C(C(=O)C(=C(C1=O)O)OC)O
InChI
InChI=1S/C8H8O5/c1-3-4(9)6(11)8(13-2)7(12)5(3)10/h9,12H,1-2H3
InChIKey
GFAZBXKENDSJEB-UHFFFAOYSA-N
Synonyms
Spinulosin; 85-23-4; 17WG1DAS77; 2,5-dihydroxy-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione; 3,6-dihydroxy-5-methoxy-p-toluquinone; 3,6-dihydroxy-4-methoxy-2,5-toluquinone; 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methoxy-6-methyl-; UNII-17WG1DAS77; HYDROXYFUMIGATIN; SPINULOSIN [MI]; SCHEMBL33978; DTXSID80879392; ZINC1848641; Q27251944; 2,5-Dihydroxy-3-methoxy-6-methylbenzo-1,4-quinone #; 3-METHYL-6-METHOXY-2,5-DIHYDROXY-1,4-BENZOQUINONE; 2,5-Dihydroxy-3-methoxy-6-methyl-2,5-cyclohexadiene-1,4-dione
CAS 85-23-4
PubChem CID 66556
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Quinone and hydroquinone
          • Direct Parent: Ubiquinones

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: 184.15 ALogp: 0.3
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.801 MDCK Permeability: 0.00020781
Pgp-inhibitor: 0.019 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.035

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.397 Plasma Protein Binding (PPB): 82.21%
Volume Distribution (VD): 0.416 Fu: 10.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.218 CYP1A2-substrate: 0.771
CYP2C19-inhibitor: 0.122 CYP2C19-substrate: 0.081
CYP2C9-inhibitor: 0.121 CYP2C9-substrate: 0.417
CYP2D6-inhibitor: 0.269 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.112

ADMET: Excretion

Clearance (CL): 1.435 Half-life (T1/2): 0.294

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.623
Drug-inuced Liver Injury (DILI): 0.702 AMES Toxicity: 0.068
Rat Oral Acute Toxicity: 0.648 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.721 Carcinogencity: 0.009
Eye Corrosion: 0.113 Eye Irritation: 0.959
Respiratory Toxicity: 0.947
*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
ENC003525 0.886 D0MM8N 0.286
ENC002293 0.488 D0B9EJ 0.263
ENC001362 0.465 D0Y0GH 0.225
ENC000116 0.400 D03GET 0.211
ENC003505 0.391 D0WY9N 0.210
ENC002456 0.362 D07MGA 0.205
ENC006089 0.354 D0N0OU 0.204
ENC005551 0.354 D06GCK 0.200
ENC005156 0.344 D0G4KG 0.194
ENC002785 0.333 D09WKB 0.192
*Note: the compound similarity was calculated by RDKIT.