Natural Product: ENC002053

NPs Basic Information

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Name
Cytosporone D
Molecular Formula C16H22O5
IUPAC Name*
1-heptyl-6,7,8-trihydroxy-1,4-dihydroisochromen-3-one
SMILES
CCCCCCCC1C2=C(C(=C(C=C2CC(=O)O1)O)O)O
InChI
InChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-14-10(9-13(18)21-12)8-11(17)15(19)16(14)20/h8,12,17,19-20H,2-7,9H2,1H3
InChIKey
DCRCESNMLPVESY-UHFFFAOYSA-N
Synonyms
Cytosporone D
CAS NA
PubChem CID 10661454
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-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: 294.34 ALogp: 3.7
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: 0.418

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.796 MDCK Permeability: 0.00002870
Pgp-inhibitor: 0.002 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 97.67%
Volume Distribution (VD): 0.394 Fu: 2.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.272 CYP1A2-substrate: 0.597
CYP2C19-inhibitor: 0.347 CYP2C19-substrate: 0.162
CYP2C9-inhibitor: 0.709 CYP2C9-substrate: 0.924
CYP2D6-inhibitor: 0.092 CYP2D6-substrate: 0.225
CYP3A4-inhibitor: 0.297 CYP3A4-substrate: 0.148

ADMET: Excretion

Clearance (CL): 11.004 Half-life (T1/2): 0.901

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.132
Drug-inuced Liver Injury (DILI): 0.743 AMES Toxicity: 0.422
Rat Oral Acute Toxicity: 0.204 Maximum Recommended Daily Dose: 0.144
Skin Sensitization: 0.94 Carcinogencity: 0.106
Eye Corrosion: 0.009 Eye Irritation: 0.881
Respiratory Toxicity: 0.24
*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.