Natural Product: ENC004196

NPs Basic Information

Download MOL File
Name
(E)-7-deoxy-7,8-didehydro-12-hydroxysydonic acid
Molecular Formula C15H20O4
IUPAC Name*
3-hydroxy-4-[(E)-7-hydroxy-6-methylhept-2-en-2-yl]benzoic acid
SMILES
CC(CC/C=C(\C)/C1=C(C=C(C=C1)C(=O)O)O)CO
InChI
InChI=1S/C15H20O4/c1-10(9-16)4-3-5-11(2)13-7-6-12(15(18)19)8-14(13)17/h5-8,10,16-17H,3-4,9H2,1-2H3,(H,18,19)/b11-5+
InChIKey
OBFGWJDPNCOFSV-VZUCSPMQSA-N
Synonyms
(E)-7-deoxy-7,8-didehydro-12-hydroxysydonic acid
CAS NA
PubChem CID 146684349
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 264.32 ALogp: 3.1
HBD: 3 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.732

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.75 MDCK Permeability: 0.00000408
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.941

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.202 Plasma Protein Binding (PPB): 76.40%
Volume Distribution (VD): 0.315 Fu: 31.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.292 CYP1A2-substrate: 0.356
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.149 CYP2C9-substrate: 0.133
CYP2D6-inhibitor: 0.049 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.057 CYP3A4-substrate: 0.083

ADMET: Excretion

Clearance (CL): 3.304 Half-life (T1/2): 0.91

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.646
Drug-inuced Liver Injury (DILI): 0.961 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.197 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.136 Carcinogencity: 0.033
Eye Corrosion: 0.004 Eye Irritation: 0.396
Respiratory Toxicity: 0.183
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.