NPs Basic Information
|
Name |
JBIR-03
|
| Molecular Formula | C28H37NO | |
| IUPAC Name* |
1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene
|
|
| SMILES |
CC(C)=CC1CC2(C)C(CCC3(C)C2CCC2Cc4c([nH]c5ccccc45)C23C)O1
|
|
| InChI |
InChI=1S/C28H37NO/c1-17(2)14-19-16-26(3)23-11-10-18-15-21-20-8-6-7-9-22(20)29-25(21)28(18,5)27(23,4)13-12-24(26)30-19/h6-9,14,18-19,23-24,29H,10-13,15-16H2,1-5H3/t18-,19-,23-,24-,26-,27-,28+/m0/s1
|
|
| InChIKey |
WQLADPPAYVUSAB-VSUSBFIXSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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 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: | 403.61 | ALogp: | 6.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 25.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 30 | QED Weighted: | 0.516 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.909 | MDCK Permeability: | 0.00001230 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.829 |
| 30% Bioavailability (F30%): | 0.918 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.105 | Plasma Protein Binding (PPB): | 99.50% |
| Volume Distribution (VD): | 3.705 | Fu: | 1.00% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.119 | CYP1A2-substrate: | 0.814 |
| CYP2C19-inhibitor: | 0.276 | CYP2C19-substrate: | 0.934 |
| CYP2C9-inhibitor: | 0.177 | CYP2C9-substrate: | 0.717 |
| CYP2D6-inhibitor: | 0.498 | CYP2D6-substrate: | 0.86 |
| CYP3A4-inhibitor: | 0.527 | CYP3A4-substrate: | 0.781 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 16.771 | Half-life (T1/2): | 0.016 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.106 | Human Hepatotoxicity (H-HT): | 0.204 |
| Drug-inuced Liver Injury (DILI): | 0.137 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.202 | Maximum Recommended Daily Dose: | 0.823 |
| Skin Sensitization: | 0.762 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.045 |
| Respiratory Toxicity: | 0.945 |
——————————————————————————————————————————
*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 | ||
| ENC000857 |  |
0.703 | D0H4JM |  |
0.301 | ||
| ENC002746 |  |
0.689 | D01JGV |  |
0.280 | ||
| ENC001931 |  |
0.657 | D0U7GP |  |
0.280 | ||
| ENC004710 |  |
0.642 | D08QKJ |  |
0.275 | ||
| ENC003874 |  |
0.609 | D0U3GL |  |
0.270 | ||
| ENC003933 |  |
0.598 | D0Q6NZ |  |
0.269 | ||
| ENC003932 |  |
0.595 | D0K0KH |  |
0.248 | ||
| ENC002707 |  |
0.583 | D04GJN |  |
0.244 | ||
| ENC002951 |  |
0.545 | D0V2JK |  |
0.242 | ||
| ENC002013 |  |
0.524 | D0F1UL |  |
0.242 | ||