NPs Basic Information
|
Name |
Fusanoid E
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
3-(2-hydroxypropan-2-yl)-6,8a-dimethyl-2,3,3a,4,5,8-hexahydro-1H-azulen-1-ol
|
|
| SMILES |
CC1=CCC2(C)C(O)CC(C(C)(C)O)C2CC1
|
|
| InChI |
InChI=1S/C15H26O2/c1-10-5-6-11-12(14(2,3)17)9-13(16)15(11,4)8-7-10/h7,11-13,16-17H,5-6,8-9H2,1-4H3/t11-,12-,13+,15+/m1/s1
|
|
| InChIKey |
GVKCKGWVQYGHGC-CXTNEJHOSA-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: | 238.37 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.386 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.195 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.921 | Plasma Protein Binding (PPB): | 88.99% |
| Volume Distribution (VD): | 0.885 | Fu: | 15.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.185 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.779 |
| CYP2C9-inhibitor: | 0.08 | CYP2C9-substrate: | 0.783 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.233 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 11.352 | Half-life (T1/2): | 0.306 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.287 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.217 |
| Skin Sensitization: | 0.17 | Carcinogencity: | 0.137 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.096 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC004616 |  |
0.607 | D07QKN |  |
0.305 | ||
| ENC004225 |  |
0.508 | D0CZ1Q |  |
0.255 | ||
| ENC005089 |  |
0.500 | D0L2LS |  |
0.250 | ||
| ENC004617 |  |
0.475 | D0T2PL |  |
0.245 | ||
| ENC004619 |  |
0.475 | D05BTM |  |
0.245 | ||
| ENC004621 |  |
0.460 | D0N1TP |  |
0.245 | ||
| ENC002248 |  |
0.452 | D08QMX |  |
0.244 | ||
| ENC003142 |  |
0.443 | D04SFH |  |
0.242 | ||
| ENC005115 |  |
0.438 | D0K0EK |  |
0.238 | ||
| ENC003268 |  |
0.429 | D06XMU |  |
0.238 | ||