NPs Basic Information

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

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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.