NPs Basic Information
|
Name |
Fusanoid C
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,6,7,8,8a-octahydroazulen-5-one
|
|
| SMILES |
CC1CCC2C(C(C)(C)O)CCC2(C)CC1=O
|
|
| InChI |
InChI=1S/C15H26O2/c1-10-5-6-12-11(14(2,3)17)7-8-15(12,4)9-13(10)16/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,15-/m0/s1
|
|
| InChIKey |
LNDRPUYQUKQWQW-YFCNSXCBSA-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: | 3.2 |
| 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: | 0.751 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.529 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.04 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.112 |
| 30% Bioavailability (F30%): | 0.3 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 88.18% |
| Volume Distribution (VD): | 1.049 | Fu: | 15.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.668 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.891 |
| CYP2C9-inhibitor: | 0.199 | CYP2C9-substrate: | 0.487 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.568 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.326 |
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ADMET: Excretion
| Clearance (CL): | 8.485 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.309 |
| Drug-inuced Liver Injury (DILI): | 0.33 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.089 | Maximum Recommended Daily Dose: | 0.156 |
| Skin Sensitization: | 0.074 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.079 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC004622 |  |
0.525 | D07QKN |  |
0.328 | ||
| ENC004617 |  |
0.475 | D09NNA |  |
0.286 | ||
| ENC004619 |  |
0.475 | D04SFH |  |
0.284 | ||
| ENC004616 |  |
0.452 | D08IWD |  |
0.280 | ||
| ENC003269 |  |
0.444 | D0S3WH |  |
0.278 | ||
| ENC005116 |  |
0.438 | D0I2SD |  |
0.270 | ||
| ENC004621 |  |
0.438 | D06XMU |  |
0.268 | ||
| ENC002249 |  |
0.429 | D04DJN |  |
0.268 | ||
| ENC002248 |  |
0.429 | D0U3GL |  |
0.262 | ||
| ENC003367 |  |
0.400 | D0Z1XD |  |
0.262 | ||