NPs Basic Information
|
Name |
Fusanoid F
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
4-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
|
|
| SMILES |
CC1=CCC2C(C(C)(C)O)CCC2(C)C(O)C1=O
|
|
| InChI |
InChI=1S/C15H24O3/c1-9-5-6-11-10(14(2,3)18)7-8-15(11,4)13(17)12(9)16/h5,10-11,13,17-18H,6-8H2,1-4H3/t10-,11-,13-,15-/m1/s1
|
|
| InChIKey |
UQSUDKBZMFWSPS-NLRBGTRBSA-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: | 252.35 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.754 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.608 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.625 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 91.00% |
| Volume Distribution (VD): | 0.584 | Fu: | 10.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.711 |
| CYP2C19-inhibitor: | 0.103 | CYP2C19-substrate: | 0.894 |
| CYP2C9-inhibitor: | 0.146 | CYP2C9-substrate: | 0.438 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.47 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.385 |
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ADMET: Excretion
| Clearance (CL): | 5.498 | Half-life (T1/2): | 0.244 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.183 |
| Drug-inuced Liver Injury (DILI): | 0.26 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.141 |
| Skin Sensitization: | 0.172 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.061 |
| Respiratory Toxicity: | 0.072 |
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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 | ||
| ENC004617 |  |
0.559 | D07QKN |  |
0.295 | ||
| ENC003142 |  |
0.552 | D0K0EK |  |
0.262 | ||
| ENC004616 |  |
0.533 | D06XMU |  |
0.262 | ||
| ENC006100 |  |
0.508 | D0B4RU |  |
0.261 | ||
| ENC004619 |  |
0.484 | D00YWP |  |
0.253 | ||
| ENC004620 |  |
0.460 | D04GJN |  |
0.250 | ||
| ENC002248 |  |
0.460 | D04SFH |  |
0.250 | ||
| ENC003269 |  |
0.453 | D08IWD |  |
0.247 | ||
| ENC004618 |  |
0.438 | D0L2LS |  |
0.244 | ||
| ENC003609 |  |
0.432 | D0A2AJ |  |
0.244 | ||