NPs Basic Information

Name
Xylarioxide D
Molecular Formula C23H42O8
IUPAC Name*
2-[2-(3,8-dihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)propan-2-yloxymethyl]-6-ethoxyoxane-3,4,5-triol
SMILES
CCOC1OC(COC(C)(C)C2CCC(C)(O)C3CCC(C)(O)C3C2)C(O)C(O)C1O
InChI
InChI=1S/C23H42O8/c1-6-29-20-19(26)18(25)17(24)16(31-20)12-30-21(2,3)13-7-9-22(4,27)14-8-10-23(5,28)15(14)11-13/h13-20,24-28H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18+,19+,20+,22-,23-/m1/s1
InChIKey
QCTYOVJLKQVZMO-YDNOGGJGSA-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: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Guaianes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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: 446.58 ALogp: 1.0
HBD: 5 HBA: 8
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 128.8 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.414

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.819 MDCK Permeability: 0.00004870
Pgp-inhibitor: 0.059 Pgp-substrate: 0.053
Human Intestinal Absorption (HIA): 0.434 20% Bioavailability (F20%): 0.173
30% Bioavailability (F30%): 0.042

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.113 Plasma Protein Binding (PPB): 58.93%
Volume Distribution (VD): 0.69 Fu: 26.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.263
CYP2C19-inhibitor: 0.004 CYP2C19-substrate: 0.761
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.131
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.156
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 1.59 Half-life (T1/2): 0.152

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.133
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.122
Rat Oral Acute Toxicity: 0.073 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.022 Carcinogencity: 0.028
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.016
*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.