NPs Basic Information

Name
Saturnispol B
Molecular Formula C28H34O9
IUPAC Name*
(4S,4aR,5aS,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
SMILES
C/C=C/C=C/C(=C1C[C@]([C@]2([C@@](C1=O)([C@H]3C(=C(/C=C/C=C/CO)O)C(=C(C(=O)[C@]3(O2)C)C)O)C)O)(C)O)O
InChI
InChI=1S/C28H34O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-13,22,29-32,35-36H,14-15H2,1-5H3/b7-6+,11-8+,12-9+,13-10+,18-17?,20-19?/t22-,25+,26-,27+,28+/m1/s1
InChIKey
ZQLXNVBKDCXOIW-GQZMFSPWSA-N
Synonyms
Saturnispol B
CAS NA
PubChem CID 139590667
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 514.6 ALogp: 1.8
HBD: 6 HBA: 9
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 165.0 Aromatic Rings: 3
Heavy Atoms: 37 QED Weighted: 0.181

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.088 MDCK Permeability: 0.00001650
Pgp-inhibitor: 0.991 Pgp-substrate: 0.837
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.849 Plasma Protein Binding (PPB): 59.18%
Volume Distribution (VD): 0.982 Fu: 25.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.918
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.58
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.014
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.04
CYP3A4-inhibitor: 0.306 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 4.941 Half-life (T1/2): 0.251

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.058
Drug-inuced Liver Injury (DILI): 0.627 AMES Toxicity: 0.094
Rat Oral Acute Toxicity: 0.469 Maximum Recommended Daily Dose: 0.944
Skin Sensitization: 0.766 Carcinogencity: 0.905
Eye Corrosion: 0.314 Eye Irritation: 0.066
Respiratory Toxicity: 0.972
*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.