Natural Product: ENC004778

NPs Basic Information

Download MOL File
Name
(1S*,2Z,3Z,3′S,6S*)-6,6′-dihydroxy-1′-methoxy-2-propylidene-3′,4’dihydro-2′H-spiro[cyclohexane-1,3′-cyclopenta[b]pyrrol]-3-ene-2′,5,5’(1′H)-trione
Molecular Formula C16H15NO6
IUPAC Name*
5',6-dihydroxy-1-methoxy-4'-prop-2-enylidenespiro[3a,4-dihydrocyclopenta[b]pyrrole-3,6'-cyclohex-2-ene]-1',2,5-trione
SMILES
C=CC=C1C=CC(=O)C(O)C12C(=O)N(OC)C1=C(O)C(=O)CC12
InChI
InChI=1S/C16H15NO6/c1-3-4-8-5-6-10(18)14(21)16(8)9-7-11(19)13(20)12(9)17(23-2)15(16)22/h3-6,9,14,20-21H,1,7H2,2H3/b8-4+/t9-,14-,16+/m1/s1
InChIKey
RSLLCNQTBJHQOO-SSGAMKHUSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

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: 317.3 ALogp: 0.3
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 104.1 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.778

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.836 MDCK Permeability: 0.00003690
Pgp-inhibitor: 0.917 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.151 20% Bioavailability (F20%): 0.108
30% Bioavailability (F30%): 0.413

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.582 Plasma Protein Binding (PPB): 67.99%
Volume Distribution (VD): 0.256 Fu: 45.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.149
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.553
CYP2C9-inhibitor: 0.029 CYP2C9-substrate: 0.252
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.089
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.924

ADMET: Excretion

Clearance (CL): 4.357 Half-life (T1/2): 0.283

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.06
Drug-inuced Liver Injury (DILI): 0.934 AMES Toxicity: 0.174
Rat Oral Acute Toxicity: 0.357 Maximum Recommended Daily Dose: 0.066
Skin Sensitization: 0.356 Carcinogencity: 0.911
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.778
*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
ENC004777 1.000 D0J4IX 0.204
ENC001995 0.376 D07MGA 0.194
ENC004776 0.360 D0X3FX 0.193
ENC001761 0.264 D0R9WP 0.187
ENC000958 0.255 D0H1AR 0.187
ENC004596 0.250 D08NQZ 0.187
ENC004595 0.250 D07JHH 0.184
ENC006047 0.250 D0R6RC 0.184
ENC004679 0.242 D0YX4S 0.183
ENC006045 0.242 D08LTU 0.183
*Note: the compound similarity was calculated by RDKIT.