Natural Product: ENC005293

NPs Basic Information

Download MOL File
Name
xylarodon C
Molecular Formula C12H18O5
IUPAC Name*
4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one
SMILES
CCCC1OCC2=C(C(O)C(O)CC2=O)C1O
InChI
InChI=1S/C12H18O5/c1-2-3-9-12(16)10-6(5-17-9)7(13)4-8(14)11(10)15/h8-9,11-12,14-16H,2-5H2,1H3/t8-,9-,11-,12-/m0/s1
InChIKey
PQSAQAWQBGVJOF-QSFUFRPTSA-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: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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
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NPs Physi-Chem Properties

Molecular Weight: 242.27 ALogp: -0.5
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.633

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.8 MDCK Permeability: 0.00015931
Pgp-inhibitor: 0.091 Pgp-substrate: 0.852
Human Intestinal Absorption (HIA): 0.289 20% Bioavailability (F20%): 0.028
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.793 Plasma Protein Binding (PPB): 22.24%
Volume Distribution (VD): 1.448 Fu: 72.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.149
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.301
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.409
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.172
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 3.652 Half-life (T1/2): 0.867

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.109
Drug-inuced Liver Injury (DILI): 0.404 AMES Toxicity: 0.116
Rat Oral Acute Toxicity: 0.698 Maximum Recommended Daily Dose: 0.031
Skin Sensitization: 0.117 Carcinogencity: 0.088
Eye Corrosion: 0.012 Eye Irritation: 0.046
Respiratory Toxicity: 0.689
*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.