Natural Product: ENC005525

NPs Basic Information

Download MOL File
Name
Hamisonine
Molecular Formula C26H32O10
IUPAC Name*
7-(2,3-dihydrofuran-4-yl)-18,19-dihydroxy-19-methoxy-1,8,12,17-tetramethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
SMILES
COC1(O)C(=O)C2(O)C(C)OC(=O)C=CC2(C)C2CCC3(C)C(C4=COCC4)OC(=O)C4OC43C21C
InChI
InChI=1S/C26H32O10/c1-13-24(30)20(29)26(31,32-5)23(4)15(21(24,2)10-7-16(27)34-13)6-9-22(3)17(14-8-11-33-12-14)35-19(28)18-25(22,23)36-18/h7,10,12-13,15,17-18,30-31H,6,8-9,11H2,1-5H3/t13-,15?,17?,18?,21-,22?,23-,24?,25?,26?/m1/s1
InChIKey
MGUZDFKJDHKVOZ-KSWYYIDFSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Triterpenoids
          • Direct Parent: Limonoids

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: 504.53 ALogp: 0.9
HBD: 2 HBA: 10
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 141.1 Aromatic Rings: 6
Heavy Atoms: 36 QED Weighted: 0.322

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.299 MDCK Permeability: 0.00001150
Pgp-inhibitor: 0.996 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.04 20% Bioavailability (F20%): 0.971
30% Bioavailability (F30%): 0.925

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.993 Plasma Protein Binding (PPB): 49.09%
Volume Distribution (VD): 1.437 Fu: 54.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.956
CYP2C19-inhibitor: 0.049 CYP2C19-substrate: 0.748
CYP2C9-inhibitor: 0.062 CYP2C9-substrate: 0.006
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.067
CYP3A4-inhibitor: 0.696 CYP3A4-substrate: 0.942

ADMET: Excretion

Clearance (CL): 3.633 Half-life (T1/2): 0.036

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.173
Drug-inuced Liver Injury (DILI): 0.163 AMES Toxicity: 0.827
Rat Oral Acute Toxicity: 0.982 Maximum Recommended Daily Dose: 0.935
Skin Sensitization: 0.054 Carcinogencity: 0.947
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.954
*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
ENC003376 0.343 D0I5DS 0.267
ENC005317 0.333 D0G6AB 0.260
ENC005189 0.333 D0P0HT 0.259
ENC003107 0.331 D02JNM 0.259
ENC002987 0.331 D0IL7L 0.252
ENC005188 0.319 D0D2TN 0.248
ENC005318 0.319 D03HYX 0.245
ENC002577 0.313 D0IT2G 0.245
ENC003282 0.309 D0CW1P 0.245
ENC002849 0.301 D07DVK 0.245
*Note: the compound similarity was calculated by RDKIT.