Natural Product: ENC002131

NPs Basic Information

Download MOL File
Name
Rubiginosin B
Molecular Formula C21H22O8
IUPAC Name*
[(6R,7R)-6-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@]2([C@@H](CC3=C(C2=O)COC(=C3)/C=C/CO)O)C)O)O
InChI
InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-7,9,17,22-25H,5,8,10H2,1-2H3/b4-3+/t17-,21-/m1/s1
InChIKey
ZRJGOGLZGFEQJT-RIEYKTBPSA-N
Synonyms
Rubiginosin B; Rubinosin A; CHEMBL4080026; ZRJGOGLZGFEQJT-RIEYKTBPSA-; J3.616.327E; [(6R,7R)-6-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
CAS NA
PubChem CID 11269635
ChEMBL ID CHEMBL4080026
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 402.4 ALogp: 1.4
HBD: 4 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 134.0 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.562

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.398 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.002 Pgp-substrate: 0.826
Human Intestinal Absorption (HIA): 0.284 20% Bioavailability (F20%): 0.956
30% Bioavailability (F30%): 0.91

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.078 Plasma Protein Binding (PPB): 83.73%
Volume Distribution (VD): 0.841 Fu: 14.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.916 CYP1A2-substrate: 0.252
CYP2C19-inhibitor: 0.108 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.372 CYP2C9-substrate: 0.604
CYP2D6-inhibitor: 0.562 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.813 CYP3A4-substrate: 0.191

ADMET: Excretion

Clearance (CL): 7.207 Half-life (T1/2): 0.884

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.746
Drug-inuced Liver Injury (DILI): 0.962 AMES Toxicity: 0.37
Rat Oral Acute Toxicity: 0.717 Maximum Recommended Daily Dose: 0.977
Skin Sensitization: 0.939 Carcinogencity: 0.553
Eye Corrosion: 0.003 Eye Irritation: 0.391
Respiratory Toxicity: 0.348
*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
ENC003304 0.818 D07MGA 0.273
ENC002211 0.775 D04AIT 0.234
ENC002726 0.649 D0K8KX 0.230
ENC003837 0.633 D08NQZ 0.226
ENC002132 0.627 D0J2NK 0.222
ENC002725 0.596 D02GAC 0.221
ENC003615 0.583 D0AZ8C 0.221
ENC003448 0.477 D08LTU 0.221
ENC002798 0.472 D07VLY 0.217
ENC003640 0.455 D0C9XJ 0.217
*Note: the compound similarity was calculated by RDKIT.