NPs Basic Information
|
Name |
hyalodendrin B
|
| Molecular Formula | C24H35NO4 | |
| IUPAC Name* |
5-(hydroxymethyl)-3-[1-hydroxy-2-(1,3,6-trimethyl-2-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethylidene]-1-methylpyrrolidine-2,4-dione
|
|
| SMILES |
CC=CC1C(C)=CC2CC(C)CCC2C1(C)CC(O)=C1C(=O)C(CO)N(C)C1=O
|
|
| InChI |
InChI=1S/C24H35NO4/c1-6-7-17-15(3)11-16-10-14(2)8-9-18(16)24(17,4)12-20(27)21-22(28)19(13-26)25(5)23(21)29/h6-7,11,14,16-19,26-27H,8-10,12-13H2,1-5H3/b7-6+,21-20+/t14-,16+,17-,18-,19+,24-/m0/s1
|
|
| InChIKey |
ZLQMXTBOJTZQMF-SVANXIAPSA-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: | 401.55 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.315 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.705 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.086 |
| Human Intestinal Absorption (HIA): | 0.128 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.419 | Plasma Protein Binding (PPB): | 97.67% |
| Volume Distribution (VD): | 2.144 | Fu: | 2.20% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.258 | CYP1A2-substrate: | 0.756 |
| CYP2C19-inhibitor: | 0.209 | CYP2C19-substrate: | 0.685 |
| CYP2C9-inhibitor: | 0.679 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.274 | CYP2D6-substrate: | 0.692 |
| CYP3A4-inhibitor: | 0.471 | CYP3A4-substrate: | 0.298 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.74 | Half-life (T1/2): | 0.328 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.27 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.251 | Maximum Recommended Daily Dose: | 0.246 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.9 |
——————————————————————————————————————————
*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 | ||
 |
D0E9KA |  |
0.260 | ||||
|
D0I5DS |  |
0.238 | ||||
|
D04SFH |  |
0.237 | ||||
|
D0W2EK |  |
0.229 | ||||
|
D0CZ1Q |  |
0.228 | ||||
|
D0D2TN |  |
0.228 | ||||
|
D08PIQ |  |
0.228 | ||||
|
D06AEO |  |
0.221 | ||||
|
D0I1LH |  |
0.220 | ||||
|
D0C8HR |  |
0.217 | ||||