NPs Basic Information
|
Name |
6,7,9,10-Tetrahydromutolide
|
| Molecular Formula | C14H24O4 | |
| IUPAC Name* |
(3E,5S,8S,14R)-5,8-dihydroxy-14-methyl-1-oxacyclotetradec-3-en-2-one
|
|
| SMILES |
C[C@@H]1CCCCC[C@@H](CC[C@@H](/C=C/C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C14H24O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h9-13,15-16H,2-8H2,1H3/b10-9+/t11-,12+,13+/m1/s1
|
|
| InChIKey |
KKYDBOLPIVXUQZ-MMFGINKMSA-N
|
|
| Synonyms |
6,7,9,10-tetrahydromutolide
|
|
| CAS | NA | |
| PubChem CID | 156582440 | |
| 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: | 256.34 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.654 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.568 | MDCK Permeability: | 0.00006420 |
| Pgp-inhibitor: | 0.988 | Pgp-substrate: | 0.713 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.134 |
| 30% Bioavailability (F30%): | 0.42 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.924 | Plasma Protein Binding (PPB): | 54.10% |
| Volume Distribution (VD): | 0.648 | Fu: | 46.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.27 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.083 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.072 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 8.63 | Half-life (T1/2): | 0.914 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.254 |
| Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.202 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.799 | Carcinogencity: | 0.2 |
| Eye Corrosion: | 0.875 | Eye Irritation: | 0.707 |
| Respiratory Toxicity: | 0.052 |
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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 | ||
 |
D07GRH |  |
0.296 | ||||
|
D04URO |  |
0.286 | ||||
|
D00YWP |  |
0.244 | ||||
|
D0K0EK |  |
0.239 | ||||
|
D06XMU |  |
0.239 | ||||
|
D0M0AM |  |
0.237 | ||||
|
D0P6VV |  |
0.232 | ||||
|
D0L9ZR |  |
0.232 | ||||
|
D08QMX |  |
0.230 | ||||
|
D08VSI |  |
0.229 | ||||