NPs Basic Information
|
Name |
Cladospolide H
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
5-[(7R)-7-hydroxyoctylidene]furan-2-one
|
|
| SMILES |
C[C@H](CCCCCC=C1C=CC(=O)O1)O
|
|
| InChI |
InChI=1S/C12H18O3/c1-10(13)6-4-2-3-5-7-11-8-9-12(14)15-11/h7-10,13H,2-6H2,1H3/t10-/m1/s1
|
|
| InChIKey |
BXLAGKNQUITIMN-SNVBAGLBSA-N
|
|
| Synonyms |
Cladospolide H
|
|
| CAS | NA | |
| PubChem CID | 146682967 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 210.27 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.754 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.074 |
| 30% Bioavailability (F30%): | 0.885 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.354 | Plasma Protein Binding (PPB): | 93.35% |
| Volume Distribution (VD): | 2.134 | Fu: | 7.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.682 | CYP1A2-substrate: | 0.878 |
| CYP2C19-inhibitor: | 0.224 | CYP2C19-substrate: | 0.188 |
| CYP2C9-inhibitor: | 0.271 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.881 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 7.84 | Half-life (T1/2): | 0.857 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.352 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.207 |
| Skin Sensitization: | 0.906 | Carcinogencity: | 0.84 |
| Eye Corrosion: | 0.388 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.574 |
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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 | ||
| ENC002163 |  |
0.458 | D0V0IX |  |
0.231 | ||
| ENC000420 |  |
0.380 | D03LGG |  |
0.226 | ||
| ENC004082 |  |
0.365 | D0U5CE |  |
0.226 | ||
| ENC005187 |  |
0.351 | D0G2KD |  |
0.224 | ||
| ENC005500 |  |
0.328 | D0Z5BC |  |
0.219 | ||
| ENC004708 |  |
0.328 | D0P1RL |  |
0.215 | ||
| ENC003308 |  |
0.328 | D0N3NO |  |
0.208 | ||
| ENC005793 |  |
0.313 | D06FEA |  |
0.207 | ||
| ENC004666 |  |
0.312 | D0I4DQ |  |
0.207 | ||
| ENC001154 |  |
0.309 | D00DEF |  |
0.203 | ||