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 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

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 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

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003886 0.877 D0FG6M 0.212
ENC003500 0.608 D0S7WX 0.211
ENC002144 0.585 D02GAC 0.203
ENC005987 0.565 D02DGU 0.198
ENC004472 0.504 D00DKK 0.198
ENC003709 0.500 D0G3PI 0.198
ENC003250 0.440 D0E9KA 0.192
ENC003762 0.416 D08NQZ 0.190
ENC003579 0.399 D0J2NK 0.187
ENC003128 0.399 D0R6RC 0.187
*Note: the compound similarity was calculated by RDKIT.