Natural Product: ENC001999

NPs Basic Information

Download MOL File
Name
Cladospirone bisepoxide
Molecular Formula C20H14O7
IUPAC Name*
(1'S,2'S,3'R,5'R,7'R,11'S)-2',11'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-8'-one
SMILES
C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@@H]([C@@]67[C@@]4(O6)C(=O)C=C[C@@H]7O)O)OC3=CC=C2
InChI
InChI=1S/C20H14O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15-17,21,23H/t12-,15+,16-,17+,18-,19-/m0/s1
InChIKey
AUWGMDYISSBOED-CCNMWVGKSA-N
Synonyms
Cladospirone bisepoxide; 152607-03-9; CHEMBL89475; (1'S,2'S,3'R,5'R,7'R,11'S)-2',11'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-8'-one; 155866-40-3; Sch53514; BDBM50218804; HY-113622; CS-0062717
CAS NA
PubChem CID 10316810
ChEMBL ID CHEMBL89475
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthalenes

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: 366.3 ALogp: 0.4
HBD: 2 HBA: 7
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 101.0 Aromatic Rings: 7
Heavy Atoms: 27 QED Weighted: 0.667

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.106 MDCK Permeability: 0.00003190
Pgp-inhibitor: 0.008 Pgp-substrate: 0.989
Human Intestinal Absorption (HIA): 0.032 20% Bioavailability (F20%): 0.632
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.862 Plasma Protein Binding (PPB): 88.50%
Volume Distribution (VD): 0.557 Fu: 2.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.621 CYP1A2-substrate: 0.939
CYP2C19-inhibitor: 0.082 CYP2C19-substrate: 0.734
CYP2C9-inhibitor: 0.101 CYP2C9-substrate: 0.028
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.282
CYP3A4-inhibitor: 0.185 CYP3A4-substrate: 0.775

ADMET: Excretion

Clearance (CL): 11.747 Half-life (T1/2): 0.637

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.989
Drug-inuced Liver Injury (DILI): 0.983 AMES Toxicity: 0.983
Rat Oral Acute Toxicity: 0.928 Maximum Recommended Daily Dose: 0.356
Skin Sensitization: 0.928 Carcinogencity: 0.911
Eye Corrosion: 0.003 Eye Irritation: 0.078
Respiratory Toxicity: 0.899
*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
ENC003194 0.784 D08CCE 0.255
ENC002330 0.717 D06TJJ 0.240
ENC003239 0.717 D0Q3VE 0.218
ENC002185 0.714 D09LDR 0.216
ENC003238 0.695 D00JRA 0.214
ENC001988 0.625 D0AZ8C 0.214
ENC003196 0.570 D04BNP 0.212
ENC003195 0.570 D08FTG 0.210
ENC003198 0.500 D0E0OG 0.202
ENC003197 0.495 D0JY5S 0.202
*Note: the compound similarity was calculated by RDKIT.