NPs Basic Information

Name
Rubrofusarin-6-O-alpha-D-ribofuranoside
Molecular Formula C20H20O9
IUPAC Name*
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C20H20O9/c1-8-3-11(22)16-12(27-8)5-9-4-10(26-2)6-13(15(9)18(16)24)28-20-19(25)17(23)14(7-21)29-20/h3-6,14,17,19-21,23-25H,7H2,1-2H3/t14-,17-,19-,20+/m1/s1
InChIKey
SIZIWNVEXFRCBS-JRJVTICQSA-N
Synonyms
Rubrofusarin-6-O-alpha-D-ribofuranoside
CAS NA
PubChem CID 139587610
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: Naphthopyranones
          • Direct Parent: Naphthopyranone glycoside

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: 404.4 ALogp: 1.8
HBD: 4 HBA: 9
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 135.0 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.822 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.005 Pgp-substrate: 0.931
Human Intestinal Absorption (HIA): 0.31 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.107 Plasma Protein Binding (PPB): 74.09%
Volume Distribution (VD): 0.958 Fu: 16.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.743 CYP1A2-substrate: 0.925
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.39
CYP2C9-inhibitor: 0.06 CYP2C9-substrate: 0.678
CYP2D6-inhibitor: 0.137 CYP2D6-substrate: 0.388
CYP3A4-inhibitor: 0.092 CYP3A4-substrate: 0.077

ADMET: Excretion

Clearance (CL): 4.689 Half-life (T1/2): 0.609

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.125
Drug-inuced Liver Injury (DILI): 0.742 AMES Toxicity: 0.61
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.165
Skin Sensitization: 0.671 Carcinogencity: 0.263
Eye Corrosion: 0.003 Eye Irritation: 0.162
Respiratory Toxicity: 0.047
*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
ENC004797 0.644 D0TC7C 0.399
ENC000962 0.624 D06BQU 0.350
ENC002363 0.567 D06GCK 0.330
ENC003813 0.514 D0I9HF 0.329
ENC005169 0.509 D0AZ8C 0.299
ENC002201 0.492 D0G4KG 0.291
ENC001770 0.484 D04AIT 0.290
ENC001625 0.464 D09NIB 0.284
ENC004076 0.436 D01TNW 0.274
ENC004732 0.432 D0B8UJ 0.266
*Note: the compound similarity was calculated by RDKIT.