NPs Basic Information
|
Name |
12-Hydroxytauranin
|
| Molecular Formula | C22H30O5 | |
| IUPAC Name* |
2-[[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
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|
| SMILES |
C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C(=CC3=O)CO)O)C)CO
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| InChI |
InChI=1S/C22H30O5/c1-13-5-6-18-21(2,12-24)7-4-8-22(18,3)16(13)10-15-17(25)9-14(11-23)19(26)20(15)27/h9,16,18,23-24,27H,1,4-8,10-12H2,2-3H3/t16-,18-,21+,22+/m0/s1
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| InChIKey |
YHRTZMVVXZGKOK-FBRLZHCOSA-N
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|
| Synonyms |
12-Hydroxytauranin; 1012335-01-1
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|
| CAS | NA | |
| PubChem CID | 24800192 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 374.5 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.282 | MDCK Permeability: | 0.00000519 |
| Pgp-inhibitor: | 0.054 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.944 |
| 30% Bioavailability (F30%): | 0.476 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 97.56% |
| Volume Distribution (VD): | 1.418 | Fu: | 3.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.064 | CYP1A2-substrate: | 0.467 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.492 |
| CYP2C9-inhibitor: | 0.163 | CYP2C9-substrate: | 0.254 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.387 | CYP3A4-substrate: | 0.239 |
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ADMET: Excretion
| Clearance (CL): | 14.539 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.244 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.203 |
| Skin Sensitization: | 0.871 | Carcinogencity: | 0.236 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.665 |
| Respiratory Toxicity: | 0.951 |
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*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 | ||
| ENC003214 |  |
0.810 | D0S0NK |  |
0.392 | ||
| ENC002493 |  |
0.706 | D04VIS |  |
0.369 | ||
| ENC002490 |  |
0.686 | D0D2VS |  |
0.264 | ||
| ENC002492 |  |
0.420 | D0IX6I |  |
0.263 | ||
| ENC000956 |  |
0.415 | D01CKY |  |
0.257 | ||
| ENC002172 |  |
0.404 | D0KR5B |  |
0.252 | ||
| ENC003143 |  |
0.400 | D0IL7L |  |
0.252 | ||
| ENC002918 |  |
0.391 | D0R7JT |  |
0.248 | ||
| ENC002922 |  |
0.375 | D0G8BV |  |
0.245 | ||
| ENC003420 |  |
0.374 | D0D1SG |  |
0.241 | ||