NPs Basic Information
|
Name |
diaportone C
|
| Molecular Formula | C12H20O | |
| IUPAC Name* |
1,2-dimethyl-4-methylidene-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
|
|
| SMILES |
C=C1CC(C)(O)C2(C)CC12C(C)C
|
|
| InChI |
InChI=1S/C12H20O/c1-8(2)12-7-10(12,4)11(5,13)6-9(12)3/h8,13H,3,6-7H2,1-2,4-5H3/t10-,11-,12-/m0/s1
|
|
| InChIKey |
MAXSBZFCLXZMTR-SRVKXCTJSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 180.29 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.412 | MDCK Permeability: | 0.00002490 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.042 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.926 | Plasma Protein Binding (PPB): | 64.93% |
| Volume Distribution (VD): | 1.562 | Fu: | 48.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.76 |
| CYP2C19-inhibitor: | 0.194 | CYP2C19-substrate: | 0.937 |
| CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.282 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.273 | CYP3A4-substrate: | 0.624 |
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ADMET: Excretion
| Clearance (CL): | 11.584 | Half-life (T1/2): | 0.225 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.385 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.168 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.884 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.781 |
| Respiratory Toxicity: | 0.637 |
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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 | ||
| ENC000653 |  |
0.292 | D0H1QY |  |
0.192 | ||
| ENC002232 |  |
0.292 | D0V8HA |  |
0.182 | ||
| ENC002418 |  |
0.276 | D0Q6NZ |  |
0.179 | ||
| ENC005116 |  |
0.270 | D0Z1XD |  |
0.175 | ||
| ENC004224 |  |
0.270 | D0U3GL |  |
0.175 | ||
| ENC005252 |  |
0.269 | D08QKJ |  |
0.174 | ||
| ENC002415 |  |
0.266 | D01CKY |  |
0.172 | ||
| ENC000388 |  |
0.265 | D04CSZ |  |
0.170 | ||
| ENC001292 |  |
0.265 | D01JEU |  |
0.169 | ||
| ENC001637 |  |
0.265 | D0L2LS |  |
0.167 | ||