Natural Product: ENC005711

NPs Basic Information

Download MOL File
Name
Dalditone A
Molecular Formula C12H10O4
IUPAC Name*
4-hydroxy-4-methyl-2-oxabicyclo[5.4.0]undeca-1(7),8,10-trien-5-yne-9-carboxylicacid
SMILES
CC1(O)C#Cc2cc(C(=O)O)ccc2OC1
InChI
InChI=1S/C12H10O4/c1-12(15)5-4-8-6-9(11(13)14)2-3-10(8)16-7-12/h2-3,6,15H,7H2,1H3,(H,13,14)
InChIKey
LPKJUCUNYUORCE-UHFFFAOYSA-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: Benzoxepines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzoxepines

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: 218.21 ALogp: 0.9
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.697

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.284 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.086
30% Bioavailability (F30%): 0.633

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.105 Plasma Protein Binding (PPB): 82.83%
Volume Distribution (VD): 0.322 Fu: 10.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.063 CYP1A2-substrate: 0.385
CYP2C19-inhibitor: 0.069 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.215 CYP2C9-substrate: 0.171
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.137
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.139

ADMET: Excretion

Clearance (CL): 5.588 Half-life (T1/2): 0.827

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.887
Drug-inuced Liver Injury (DILI): 0.98 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.082 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.198 Carcinogencity: 0.573
Eye Corrosion: 0.004 Eye Irritation: 0.542
Respiratory Toxicity: 0.124
*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.