Natural Product: ENC002797

NPs Basic Information

Download MOL File
Name
Solanine, hydrochloride
Molecular Formula C45H74ClNO15
IUPAC Name*
2-[5-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;hydrochloride
SMILES
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl
InChI
InChI=1S/C45H73NO15.ClH/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42;/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3;1H
InChIKey
QUYXLQVIGMPDII-UHFFFAOYSA-N
Synonyms
SOLANINE; NSC35611; Solanine, hydrochloride; CHEMBL4297009; NSC-35611
CAS 20562-02-1
PubChem CID 54605356
ChEMBL ID CHEMBL4297009
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Steroidal glycosides
          • Direct Parent: Steroidal saponins

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: 904.5 ALogp: 0.6
HBD: 10 HBA: 16
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 241.0 Aromatic Rings: 9
Heavy Atoms: 62 QED Weighted: 0.154

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.788 MDCK Permeability: 0.00022398
Pgp-inhibitor: 0.01 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.988 20% Bioavailability (F20%): 0.093
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.085 Plasma Protein Binding (PPB): 79.85%
Volume Distribution (VD): 0.183 Fu: 9.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.04
CYP2C19-inhibitor: 0.001 CYP2C19-substrate: 0.209
CYP2C9-inhibitor: 0 CYP2C9-substrate: 0.062
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.284
CYP3A4-inhibitor: 0.001 CYP3A4-substrate: 0.207

ADMET: Excretion

Clearance (CL): 0.593 Half-life (T1/2): 0.032

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.213
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.106
Rat Oral Acute Toxicity: 0.931 Maximum Recommended Daily Dose: 0.84
Skin Sensitization: 0.001 Carcinogencity: 0.085
Eye Corrosion: 0.003 Eye Irritation: 0.001
Respiratory Toxicity: 0.636
*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
ENC0049112 0.444 D07ORO 0.687
ENC002180 0.438 D0P2IT 0.456
ENC001889 0.429 D04RYU 0.453
ENC001769 0.429 D07TGN 0.435
ENC001894 0.418 D04MRG 0.423
ENC002655 0.415 D0P6IK 0.416
ENC002245 0.413 D07QQD 0.415
ENC001938 0.407 D0SL2V 0.410
ENC001939 0.407 D09HTS 0.402
ENC001933 0.405 D0A8RX 0.399
*Note: the compound similarity was calculated by RDKIT.