Natural Product: ENC005296

NPs Basic Information

Download MOL File
Name
xerucitrinic acid A
Molecular Formula C27H32O8
IUPAC Name*
6,8,11'-trihydroxy-4,4',5,6',7,8',10'-heptamethylspiro[1,4-dihydroisochromene-3,3'-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene]-12'-carboxylicacid
SMILES
Cc1c(O)c(C)c2c(c1O)COC1(CC3(C)OC(C)C(C)c4c(C)c(O)c(C(=O)O)c(c43)O1)C2C
InChI
InChI=1S/C27H32O8/c1-10-15(6)34-26(7)9-27(35-24-19(25(31)32)23(30)11(2)17(10)20(24)26)14(5)18-12(3)21(28)13(4)22(29)16(18)8-33-27/h10,14-15,28-30H,8-9H2,1-7H3,(H,31,32)/t10-,14+,15-,26-,27+/m1/s1
InChIKey
WPSWXZLKQCPIGV-HBNYTQNUSA-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: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Salicylic acid and deriva

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: 484.55 ALogp: 5.0
HBD: 4 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 125.7 Aromatic Rings: 5
Heavy Atoms: 35 QED Weighted: 0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.406 MDCK Permeability: 0.00000929
Pgp-inhibitor: 0.17 Pgp-substrate: 0.292
Human Intestinal Absorption (HIA): 0.532 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 100.43%
Volume Distribution (VD): 0.267 Fu: 1.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.972
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.745
CYP2C9-inhibitor: 0.105 CYP2C9-substrate: 0.174
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.121
CYP3A4-inhibitor: 0.076 CYP3A4-substrate: 0.202

ADMET: Excretion

Clearance (CL): 4.012 Half-life (T1/2): 0.419

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.724
Drug-inuced Liver Injury (DILI): 0.983 AMES Toxicity: 0.1
Rat Oral Acute Toxicity: 0.771 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.856 Carcinogencity: 0.216
Eye Corrosion: 0.003 Eye Irritation: 0.462
Respiratory Toxicity: 0.247
*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
ENC000945 0.352 D0FX2Q 0.256
ENC003996 0.339 D0WY9N 0.248
ENC003995 0.339 D0G3DL 0.241
ENC003994 0.339 D06XZW 0.234
ENC002391 0.333 D04ITO 0.229
ENC003148 0.324 D05CHI 0.229
ENC004969 0.324 D0G9IU 0.227
ENC002307 0.315 D01XWG 0.225
ENC002859 0.310 D01XDL 0.217
ENC004137 0.303 D0G4OD 0.216
*Note: the compound similarity was calculated by RDKIT.