Natural Product: ENC001409

NPs Basic Information

Download MOL File
Name
Sphaeropsidin D
Molecular Formula C20H26O6
IUPAC Name*
(1R,2R,3R,5R,9S,10S)-5-ethenyl-2,3,9-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-8,15-dione
SMILES
C[C@@]1(C[C@H]([C@]2(C(=C1)C(=O)[C@@]3([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O)C=C
InChI
InChI=1S/C20H26O6/c1-5-17(4)9-11-13(22)20(25)14-16(2,3)7-6-8-18(14,15(23)26-20)19(11,24)12(21)10-17/h5,9,12,14,21,24-25H,1,6-8,10H2,2-4H3/t12-,14+,17-,18+,19+,20-/m1/s1
InChIKey
RGMZNUAVQHIGNL-WSFBEDDRSA-N
Synonyms
Sphaeropsidin D; CHEBI:69496; CHEMBL1834676; Q27137835; (1R,2R,3R,5R,9S,10S)-5-ethenyl-2,3,9-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-8,15-dione
CAS NA
PubChem CID 636779
ChEMBL ID CHEMBL1834676
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 362.4 ALogp: 1.7
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.993 MDCK Permeability: 0.00002930
Pgp-inhibitor: 0.986 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.101 20% Bioavailability (F20%): 0.238
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.92 Plasma Protein Binding (PPB): 76.13%
Volume Distribution (VD): 1.123 Fu: 28.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.833
CYP2C19-inhibitor: 0.062 CYP2C19-substrate: 0.742
CYP2C9-inhibitor: 0.104 CYP2C9-substrate: 0.056
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.072
CYP3A4-inhibitor: 0.785 CYP3A4-substrate: 0.528

ADMET: Excretion

Clearance (CL): 2.089 Half-life (T1/2): 0.296

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.256
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.89
Rat Oral Acute Toxicity: 0.961 Maximum Recommended Daily Dose: 0.911
Skin Sensitization: 0.338 Carcinogencity: 0.677
Eye Corrosion: 0.005 Eye Irritation: 0.141
Respiratory Toxicity: 0.932
*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.