NPs Basic Information

Name
Asperteretal B
Molecular Formula C23H22O7
IUPAC Name*
2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylicacid
SMILES
CC(C)=CCc1cc(CC2=C(c3ccc(O)cc3)C(O)(C(=O)O)OC2=O)ccc1O
InChI
InChI=1S/C23H22O7/c1-13(2)3-5-16-11-14(4-10-19(16)25)12-18-20(15-6-8-17(24)9-7-15)23(29,22(27)28)30-21(18)26/h3-4,6-11,24-25,29H,5,12H2,1-2H3,(H,27,28)/t23-/m1/s1
InChIKey
YSNVKXYUWXTFHO-HSZRJFAPSA-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: Phenols
        • Subclass: 1-hydroxy-2-unsubstituted
          • Direct Parent: 1-hydroxy-2-unsubstituted

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: 410.42 ALogp: 2.9
HBD: 4 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 124.3 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.422

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.465 MDCK Permeability: 0.00001290
Pgp-inhibitor: 0 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.088
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.076 Plasma Protein Binding (PPB): 99.74%
Volume Distribution (VD): 0.425 Fu: 0.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.571 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.513 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.839 CYP2C9-substrate: 0.734
CYP2D6-inhibitor: 0.598 CYP2D6-substrate: 0.189
CYP3A4-inhibitor: 0.517 CYP3A4-substrate: 0.282

ADMET: Excretion

Clearance (CL): 1.963 Half-life (T1/2): 0.942

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.219
Drug-inuced Liver Injury (DILI): 0.983 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.505 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.272 Carcinogencity: 0.132
Eye Corrosion: 0.003 Eye Irritation: 0.105
Respiratory Toxicity: 0.052
*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
ENC002729 0.670 D0J7RK 0.321
ENC000875 0.670 D0Q0PR 0.314
ENC005357 0.635 D06KYN 0.313
ENC003113 0.635 D06TJJ 0.294
ENC003356 0.619 D0Y2NE 0.290
ENC003410 0.617 D04XEG 0.288
ENC004319 0.616 D04AIT 0.284
ENC005298 0.558 D00LFB 0.282
ENC005297 0.558 D0Z5IU 0.280
ENC005247 0.545 D0U3YB 0.279
*Note: the compound similarity was calculated by RDKIT.