NPs Basic Information
|
Name |
(3S,5R)-5-hydroxylasiodiplodin
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
|
|
| SMILES |
COc1cc(O)cc2c1C(=O)OC(C)CC(O)CCCCC2
|
|
| InChI |
InChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13+/m0/s1
|
|
| InChIKey |
SMFDUNDNVFMERG-WCQYABFASA-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: | 308.37 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.775 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00004190 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.077 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.203 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 83.34% |
| Volume Distribution (VD): | 0.95 | Fu: | 6.14% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.938 | CYP1A2-substrate: | 0.843 |
| CYP2C19-inhibitor: | 0.5 | CYP2C19-substrate: | 0.527 |
| CYP2C9-inhibitor: | 0.268 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.737 | CYP2D6-substrate: | 0.761 |
| CYP3A4-inhibitor: | 0.504 | CYP3A4-substrate: | 0.159 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.296 | Half-life (T1/2): | 0.743 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.229 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.893 |
| Skin Sensitization: | 0.77 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.738 |
| Respiratory Toxicity: | 0.281 |
——————————————————————————————————————————
*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 | ||
| ENC002701 |  |
0.776 | D0X5KF |  |
0.292 | ||
| ENC002298 |  |
0.765 | D07GRH |  |
0.288 | ||
| ENC005004 |  |
0.765 | D0P6VV |  |
0.287 | ||
| ENC005001 |  |
0.694 | D03SKD |  |
0.286 | ||
| ENC003715 |  |
0.649 | D07MGA |  |
0.284 | ||
| ENC003973 |  |
0.644 | D0L1JW |  |
0.270 | ||
| ENC003318 |  |
0.641 | D00ZFP |  |
0.269 | ||
| ENC003158 |  |
0.630 | D0T6RC |  |
0.265 | ||
| ENC005003 |  |
0.603 | D09PJX |  |
0.263 | ||
| ENC002297 |  |
0.603 | D0R9VR |  |
0.260 | ||