Natural Product: ENC005466

NPs Basic Information

Download MOL File
Name
koninginin P
Molecular Formula C16H26O5
IUPAC Name*
2-(1,6-dihydroxyheptyl)-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
SMILES
CC(O)CCCCC(O)C1CCC2=C(CCC(O)C2=O)O1
InChI
InChI=1S/C16H26O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h10,12-13,15,17-19H,2-9H2,1H3/t10?,12-,13-,15-/m0/s1
InChIKey
NQZOPMCOKBZUEM-VPFVFLMUSA-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: Benzopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzopyrans

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: 298.38 ALogp: 1.4
HBD: 3 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.808 MDCK Permeability: 0.00007130
Pgp-inhibitor: 0.356 Pgp-substrate: 0.027
Human Intestinal Absorption (HIA): 0.558 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.89

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.779 Plasma Protein Binding (PPB): 56.02%
Volume Distribution (VD): 0.422 Fu: 33.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.556
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.522
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.416
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.374
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.181

ADMET: Excretion

Clearance (CL): 10.348 Half-life (T1/2): 0.572

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.255
Drug-inuced Liver Injury (DILI): 0.192 AMES Toxicity: 0.22
Rat Oral Acute Toxicity: 0.42 Maximum Recommended Daily Dose: 0.442
Skin Sensitization: 0.522 Carcinogencity: 0.237
Eye Corrosion: 0.003 Eye Irritation: 0.071
Respiratory Toxicity: 0.197
*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.