Natural Product: ENC005673

NPs Basic Information

Download MOL File
Name
Cytorhizophin F
Molecular Formula C20H22O6
IUPAC Name*
2-[7-hydroxy-5-methyl-6-[2-(oxiran-2-yl)propan-2-yloxy]-1,3-dihydro-2-benzofuran-1-yl]benzene-1,3-diol
SMILES
Cc1cc2c(c(O)c1OC(C)(C)C1CO1)C(c1c(O)cccc1O)OC2
InChI
InChI=1S/C20H22O6/c1-10-7-11-8-25-19(16-12(21)5-4-6-13(16)22)15(11)17(23)18(10)26-20(2,3)14-9-24-14/h4-7,14,19,21-23H,8-9H2,1-3H3/t14-,19+/m1/s1
InChIKey
ZNFXFTLFBNLKSJ-KUHUBIRLSA-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: Isocoumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarans

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: 358.39 ALogp: 3.3
HBD: 3 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 91.7 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.714

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.855 MDCK Permeability: 0.00000922
Pgp-inhibitor: 0.016 Pgp-substrate: 0.135
Human Intestinal Absorption (HIA): 0.039 20% Bioavailability (F20%): 0.117
30% Bioavailability (F30%): 0.344

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.028 Plasma Protein Binding (PPB): 98.23%
Volume Distribution (VD): 0.669 Fu: 1.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.039 CYP1A2-substrate: 0.239
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.737
CYP2C9-inhibitor: 0.259 CYP2C9-substrate: 0.623
CYP2D6-inhibitor: 0.306 CYP2D6-substrate: 0.181
CYP3A4-inhibitor: 0.141 CYP3A4-substrate: 0.716

ADMET: Excretion

Clearance (CL): 2.696 Half-life (T1/2): 0.554

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.303
Drug-inuced Liver Injury (DILI): 0.205 AMES Toxicity: 0.08
Rat Oral Acute Toxicity: 0.728 Maximum Recommended Daily Dose: 0.954
Skin Sensitization: 0.951 Carcinogencity: 0.136
Eye Corrosion: 0.003 Eye Irritation: 0.834
Respiratory Toxicity: 0.598
*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.