Natural Product: ENC003887

NPs Basic Information

Download MOL File
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

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.