NPs Basic Information

Name
Indandione B
Molecular Formula C12H10O5
IUPAC Name*
2,4-dihydroxy-2-(2-oxopropyl)indene-1,3-dione
SMILES
CC(=O)CC1(O)C(=O)c2cccc(O)c2C1=O
InChI
InChI=1S/C12H10O5/c1-6(13)5-12(17)10(15)7-3-2-4-8(14)9(7)11(12)16/h2-4,14,17H,5H2,1H3
InChIKey
OLCGBURHKDHTJW-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Indanes
        • Subclass: Indanones
          • Direct Parent: Indanediones

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: 234.21 ALogp: 0.5
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 91.7 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.741

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.828 MDCK Permeability: 0.00001820
Pgp-inhibitor: 0.006 Pgp-substrate: 0.171
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.349 Plasma Protein Binding (PPB): 59.80%
Volume Distribution (VD): 0.719 Fu: 32.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.255 CYP1A2-substrate: 0.681
CYP2C19-inhibitor: 0.069 CYP2C19-substrate: 0.309
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.733
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.247
CYP3A4-inhibitor: 0.099 CYP3A4-substrate: 0.455

ADMET: Excretion

Clearance (CL): 1.681 Half-life (T1/2): 0.288

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.122
Drug-inuced Liver Injury (DILI): 0.795 AMES Toxicity: 0.09
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.006
Skin Sensitization: 0.195 Carcinogencity: 0.024
Eye Corrosion: 0.004 Eye Irritation: 0.134
Respiratory Toxicity: 0.09
*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
ENC004048 0.422 D0H1AR 0.330
ENC004045 0.406 D0S0LZ 0.303
ENC005780 0.386 D08NQZ 0.303
ENC004794 0.383 D0J2NK 0.297
ENC002572 0.377 D07HBX 0.286
ENC004047 0.375 D03GET 0.286
ENC001111 0.375 D0N1FS 0.269
ENC000690 0.370 D05AFR 0.265
ENC005190 0.369 D0C4YC 0.254
ENC000337 0.366 D01WJL 0.254
*Note: the compound similarity was calculated by RDKIT.