NPs Basic Information
|
Name |
Fusanoid D
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,7,8,8a-hexahydroazulen-4-one
|
|
| SMILES |
CC1=CC(=O)C2(C)CCC(C(C)(C)O)C2CC1
|
|
| InChI |
InChI=1S/C15H24O2/c1-10-5-6-12-11(14(2,3)17)7-8-15(12,4)13(16)9-10/h9,11-12,17H,5-8H2,1-4H3/t11-,12-,15-/m1/s1
|
|
| InChIKey |
DIFGRXKIVQGTPY-LALPHHSUSA-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: | 236.35 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.75 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.599 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.544 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.342 | Plasma Protein Binding (PPB): | 89.41% |
| Volume Distribution (VD): | 0.781 | Fu: | 12.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.776 |
| CYP2C19-inhibitor: | 0.184 | CYP2C19-substrate: | 0.932 |
| CYP2C9-inhibitor: | 0.237 | CYP2C9-substrate: | 0.785 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.555 |
| CYP3A4-inhibitor: | 0.056 | CYP3A4-substrate: | 0.395 |
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ADMET: Excretion
| Clearance (CL): | 2.541 | Half-life (T1/2): | 0.404 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.351 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.346 |
| Skin Sensitization: | 0.646 | Carcinogencity: | 0.284 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.136 |
| Respiratory Toxicity: | 0.081 |
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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 |  |
0.579 | D07QKN |  |
0.328 | ||
| ENC004621 |  |
0.484 | D0K0EK |  |
0.300 | ||
| ENC004620 |  |
0.475 | D04GJN |  |
0.299 | ||
| ENC004618 |  |
0.475 | D0Z1XD |  |
0.293 | ||
| ENC004622 |  |
0.452 | D0D2VS |  |
0.293 | ||
| ENC004617 |  |
0.452 | D00ZFP |  |
0.291 | ||
| ENC003269 |  |
0.422 | D04SFH |  |
0.284 | ||
| ENC000860 |  |
0.422 | D0I2SD |  |
0.284 | ||
| ENC003142 |  |
0.419 | D06XMU |  |
0.284 | ||
| ENC002248 |  |
0.406 | D0G8BV |  |
0.282 | ||