NPs Basic Information

Name
altenuic acid II
Molecular Formula C15H14O8
IUPAC Name*
2-(4-hydroxy-6-methoxy-2'-methyl-3,5'-dioxospiro[2-benzofuran-1,3'-oxolane]-2'-yl)aceticacid
SMILES
COc1cc(O)c2c(c1)C1(CC(=O)OC1(C)CC(=O)O)OC2=O
InChI
InChI=1S/C15H14O8/c1-14(5-10(17)18)15(6-11(19)22-14)8-3-7(21-2)4-9(16)12(8)13(20)23-15/h3-4,16H,5-6H2,1-2H3,(H,17,18)/t14-,15-/m1/s1
InChIKey
FZUJVQNLGIAENK-HUUCEWRRSA-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: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Benzofuranones
          • Direct Parent: Benzofuranones

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: 322.27 ALogp: 0.9
HBD: 2 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 119.4 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.801

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.63 MDCK Permeability: 0.00001730
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.755 20% Bioavailability (F20%): 0.899
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.052 Plasma Protein Binding (PPB): 68.72%
Volume Distribution (VD): 0.327 Fu: 22.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.048 CYP1A2-substrate: 0.439
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.07
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.804
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.166
CYP3A4-inhibitor: 0.061 CYP3A4-substrate: 0.142

ADMET: Excretion

Clearance (CL): 10.156 Half-life (T1/2): 0.856

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.123
Drug-inuced Liver Injury (DILI): 0.855 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.133 Maximum Recommended Daily Dose: 0.082
Skin Sensitization: 0.054 Carcinogencity: 0.058
Eye Corrosion: 0.059 Eye Irritation: 0.097
Respiratory Toxicity: 0.138
*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
ENC005111 0.506 D07MGA 0.242
ENC003022 0.500 D07UXP 0.237
ENC006072 0.494 D08NQZ 0.227
ENC005309 0.468 D0DJ1B 0.225
ENC004059 0.448 D0R1RS 0.224
ENC003953 0.434 D0C1SF 0.221
ENC004824 0.434 D04UTT 0.217
ENC003954 0.434 D06FVX 0.216
ENC002171 0.434 D0J2NK 0.213
ENC004130 0.432 D0R6RC 0.213
*Note: the compound similarity was calculated by RDKIT.