NPs Basic Information
|
Name |
furobenzotropolone A
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
8,11,13-trihydroxy-12-methoxy-7,14-dimethyl-4-oxatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),7,11,13-pentaen-9-one
|
|
| SMILES |
COc1c(O)c(C)c2c3c(c(C)c(O)c(=O)c2c1O)COC3
|
|
| InChI |
InChI=1S/C16H16O6/c1-6-8-4-22-5-9(8)10-7(2)13(18)16(21-3)15(20)11(10)14(19)12(6)17/h18,20H,4-5H2,1-3H3,(H,17,19)
|
|
| InChIKey |
MRXOJNGJDKJBRM-UHFFFAOYSA-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: | 304.3 | ALogp: | 2.0 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.749 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00000567 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.157 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 94.87% |
| Volume Distribution (VD): | 0.584 | Fu: | 6.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.337 | CYP1A2-substrate: | 0.977 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.253 |
| CYP2C9-inhibitor: | 0.094 | CYP2C9-substrate: | 0.233 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.163 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.102 |
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ADMET: Excretion
| Clearance (CL): | 1.257 | Half-life (T1/2): | 0.88 |
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ADMET: Toxicity
| hERG Blockers: | 0.123 | Human Hepatotoxicity (H-HT): | 0.317 |
| Drug-inuced Liver Injury (DILI): | 0.811 | AMES Toxicity: | 0.484 |
| Rat Oral Acute Toxicity: | 0.227 | Maximum Recommended Daily Dose: | 0.158 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC004923 |  |
0.769 | D06GCK |  |
0.280 | ||
| ENC004505 |  |
0.590 | D0WY9N |  |
0.278 | ||
| ENC003333 |  |
0.590 | D0K8KX |  |
0.240 | ||
| ENC002071 |  |
0.492 | D06XZW |  |
0.239 | ||
| ENC005415 |  |
0.492 | D04FBR |  |
0.237 | ||
| ENC005913 |  |
0.456 | D0G4KG |  |
0.231 | ||
| ENC004362 |  |
0.456 | D01XWG |  |
0.227 | ||
| ENC002722 |  |
0.435 | D07MGA |  |
0.224 | ||
| ENC004504 |  |
0.414 | D0C9XJ |  |
0.213 | ||
| ENC002003 |  |
0.402 | D07VLY |  |
0.213 | ||