Natural Product: ENC004538

NPs Basic Information

Download MOL File
Name
Emerxanthone B
Molecular Formula C41H46O10
IUPAC Name*
[1-(1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl)-3-hydroxy-3-methylbutan-2-yl]2,4-dihydroxy-6-nona-3,5-dienylbenzoate
SMILES
C=C(C)C1COc2c(C)cc3oc4c(CC(OC(=O)c5c(O)cc(O)cc5CCC=CC=CCCC)C(C)(C)O)ccc(O)c4c(=O)c3c2C1O
InChI
InChI=1S/C41H46O10/c1-7-8-9-10-11-12-13-14-24-18-26(42)20-29(44)32(24)40(47)51-31(41(5,6)48)19-25-15-16-28(43)33-37(46)34-30(50-39(25)33)17-23(4)38-35(34)36(45)27(21-49-38)22(2)3/h9-12,15-18,20,27,31,36,42-45,48H,2,7-8,13-14,19,21H2,1,3-6H3/b10-9-,12-11-/t27-,31+,36-/m0/s1
InChIKey
QQMVTFUVWSNNNG-CHMQUIHBSA-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: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 4-prenylated xanthones

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: 698.81 ALogp: 7.4
HBD: 5 HBA: 10
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 166.9 Aromatic Rings: 5
Heavy Atoms: 51 QED Weighted: 0.043

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.163 MDCK Permeability: 0.00001380
Pgp-inhibitor: 0.933 Pgp-substrate: 0.352
Human Intestinal Absorption (HIA): 0.146 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 100.09%
Volume Distribution (VD): 0.361 Fu: 1.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.375 CYP1A2-substrate: 0.81
CYP2C19-inhibitor: 0.299 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.421 CYP2C9-substrate: 0.966
CYP2D6-inhibitor: 0.819 CYP2D6-substrate: 0.664
CYP3A4-inhibitor: 0.176 CYP3A4-substrate: 0.164

ADMET: Excretion

Clearance (CL): 2.554 Half-life (T1/2): 0.161

ADMET: Toxicity

hERG Blockers: 0.29 Human Hepatotoxicity (H-HT): 0.603
Drug-inuced Liver Injury (DILI): 0.598 AMES Toxicity: 0.576
Rat Oral Acute Toxicity: 0.503 Maximum Recommended Daily Dose: 0.98
Skin Sensitization: 0.951 Carcinogencity: 0.311
Eye Corrosion: 0.003 Eye Irritation: 0.144
Respiratory Toxicity: 0.118
*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
ENC004537 1.000 D0K8KX 0.266
ENC002651 0.555 D04AIT 0.245
ENC002697 0.537 D0AZ8C 0.240
ENC002623 0.503 D0Q0PR 0.233
ENC002341 0.490 D0O1UZ 0.230
ENC004314 0.466 D07MGA 0.218
ENC004145 0.459 D0FX2Q 0.213
ENC002544 0.440 D07UBG 0.213
ENC002916 0.423 D06GCK 0.208
ENC006093 0.423 D03RTK 0.207
*Note: the compound similarity was calculated by RDKIT.