Natural Product: ENC004722

NPs Basic Information

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Name
4-hydroxy-2-nonyl-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid
Molecular Formula C24H42O8
IUPAC Name*
4-hydroxy-6-nonyl-2-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]cyclohexene-1-carboxylicacid
SMILES
CCCCCCCCCC1CC(O)CC(COC2CC(CO)C(O)C(O)C2O)=C1C(=O)O
InChI
InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-15-10-18(26)11-17(20(15)24(30)31)14-32-19-12-16(13-25)21(27)23(29)22(19)28/h15-16,18-19,21-23,25-29H,2-14H2,1H3,(H,30,31)/t15-,16-,18+,19-,21+,22-,23+/m1/s1
InChIKey
HFWLUDJYSUZRIE-KGLKZMTNSA-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: Alcohols and polyols
          • Direct Parent: Cyclohexanols

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: 458.59 ALogp: 1.8
HBD: 6 HBA: 7
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 147.7 Aromatic Rings: 2
Heavy Atoms: 32 QED Weighted: 0.231

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.429 MDCK Permeability: 0.00017117
Pgp-inhibitor: 0.001 Pgp-substrate: 0.027
Human Intestinal Absorption (HIA): 0.969 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.199 Plasma Protein Binding (PPB): 82.72%
Volume Distribution (VD): 0.539 Fu: 9.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.081
CYP2C19-inhibitor: 0.006 CYP2C19-substrate: 0.314
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.014

ADMET: Excretion

Clearance (CL): 1.514 Half-life (T1/2): 0.527

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.137
Drug-inuced Liver Injury (DILI): 0.965 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.671 Maximum Recommended Daily Dose: 0.104
Skin Sensitization: 0.033 Carcinogencity: 0.25
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.479
*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
ENC005852 0.356 D0XN8C 0.361
ENC004171 0.354 D0I4DQ 0.331
ENC004172 0.354 D03JSJ 0.305
ENC002066 0.353 D09SRR 0.304
ENC005599 0.343 D00CTS 0.286
ENC004173 0.333 D09ANG 0.286
ENC003174 0.320 D0H2YX 0.276
ENC002302 0.316 D00STJ 0.270
ENC001227 0.313 D03ZJE 0.267
ENC004781 0.311 D01WUA 0.265
*Note: the compound similarity was calculated by RDKIT.