Natural Product: ENC003278

NPs Basic Information

Download MOL File
Name
8-Propionyl-neosolaniol
Molecular Formula C22H30O9
IUPAC Name*
[(2R,4S,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] propanoate
SMILES
CCC(=O)O[C@H]1C[C@]2(C(C=C1C)OC3[C@@H]([C@H](C2(C34CO4)C)OC(=O)C)O)COC(=O)C
InChI
InChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1
InChIKey
ZSGWJLBSFZRJAT-ZCJGQMPNSA-N
Synonyms
8-propionylneosolaniol; 8-Propionyl-neosolaniol; P-NEO
CAS NA
PubChem CID 102515220
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Trichothecenes

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: 438.5 ALogp: 0.1
HBD: 1 HBA: 9
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 121.0 Aromatic Rings: 4
Heavy Atoms: 31 QED Weighted: 0.294

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.261 MDCK Permeability: 0.00007210
Pgp-inhibitor: 0.961 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.357 20% Bioavailability (F20%): 0.374
30% Bioavailability (F30%): 0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.305 Plasma Protein Binding (PPB): 32.40%
Volume Distribution (VD): 1.044 Fu: 44.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.648
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.044
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.345 CYP3A4-substrate: 0.401

ADMET: Excretion

Clearance (CL): 3.347 Half-life (T1/2): 0.233

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.624
Drug-inuced Liver Injury (DILI): 0.835 AMES Toxicity: 0.427
Rat Oral Acute Toxicity: 0.937 Maximum Recommended Daily Dose: 0.175
Skin Sensitization: 0.066 Carcinogencity: 0.125
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.102
*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
ENC002259 0.874 D0G7KJ 0.285
ENC003580 0.870 D0L2UN 0.279
ENC001179 0.859 D0OL7F 0.275
ENC003104 0.826 D09SIK 0.275
ENC003086 0.742 D0H2MO 0.271
ENC005517 0.729 D09IEE 0.270
ENC005516 0.707 D01ZOG 0.268
ENC005586 0.598 D08BDT 0.266
ENC005587 0.425 D0X2LV 0.262
ENC005782 0.336 D09WYX 0.257
*Note: the compound similarity was calculated by RDKIT.