Natural Product: ENC003679

NPs Basic Information

Download MOL File
Name
Botryosphaerin G
Molecular Formula C16H20O5
IUPAC Name*
(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione
SMILES
C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5([C@@H]2CC(=O)OC5)O4)OC3=O)C
InChI
InChI=1S/C16H20O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,14-,15+,16+/m1/s1
InChIKey
HRFQLQHRQHOYSK-CWMDQABVSA-N
Synonyms
Botryosphaerin G
CAS NA
PubChem CID 139586074
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 292.33 ALogp: 1.6
HBD: 0 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 65.1 Aromatic Rings: 5
Heavy Atoms: 21 QED Weighted: 0.504

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.36 MDCK Permeability: 0.00002910
Pgp-inhibitor: 0.914 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.731
30% Bioavailability (F30%): 0.789

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.388 Plasma Protein Binding (PPB): 32.92%
Volume Distribution (VD): 0.675 Fu: 61.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.859
CYP2C19-inhibitor: 0.038 CYP2C19-substrate: 0.771
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.043
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.148
CYP3A4-inhibitor: 0.739 CYP3A4-substrate: 0.459

ADMET: Excretion

Clearance (CL): 11.886 Half-life (T1/2): 0.587

ADMET: Toxicity

hERG Blockers: 0.295 Human Hepatotoxicity (H-HT): 0.884
Drug-inuced Liver Injury (DILI): 0.43 AMES Toxicity: 0.037
Rat Oral Acute Toxicity: 0.715 Maximum Recommended Daily Dose: 0.57
Skin Sensitization: 0.294 Carcinogencity: 0.152
Eye Corrosion: 0.044 Eye Irritation: 0.034
Respiratory Toxicity: 0.965
*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.