NPs Basic Information
|
Name |
furobenzotropolone B
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
8,11,12,13-tetrahydroxy-7,14-dimethyl-4-oxatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),7,10,12-pentaen-9-one
|
|
| SMILES |
Cc1c2c(c3c(C)c(O)c(O)c(O)c3c(=O)c1O)COC2
|
|
| InChI |
InChI=1S/C15H14O6/c1-5-7-3-21-4-8(7)9-6(2)12(17)15(20)14(19)10(9)13(18)11(5)16/h17,19-20H,3-4H2,1-2H3,(H,16,18)
|
|
| InChIKey |
PRMPHEBMLNDZQI-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 290.27 | ALogp: | 1.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.046 | MDCK Permeability: | 0.00000422 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.116 | 20% Bioavailability (F20%): | 0.451 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 97.01% |
| Volume Distribution (VD): | 0.513 | Fu: | 5.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.294 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.085 | CYP2C9-substrate: | 0.079 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 1.535 | Half-life (T1/2): | 0.949 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.291 |
| Drug-inuced Liver Injury (DILI): | 0.912 | AMES Toxicity: | 0.611 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.088 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.11 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC004922 |  |
0.769 | D0K8KX |  |
0.275 | ||
| ENC002071 |  |
0.569 | D0WY9N |  |
0.241 | ||
| ENC005415 |  |
0.569 | D04AIT |  |
0.226 | ||
| ENC003333 |  |
0.446 | D06XZW |  |
0.224 | ||
| ENC004505 |  |
0.446 | D01XWG |  |
0.205 | ||
| ENC003016 |  |
0.431 | D01XDL |  |
0.203 | ||
| ENC004989 |  |
0.420 | D06GCK |  |
0.202 | ||
| ENC002023 |  |
0.409 | D08LTU |  |
0.202 | ||
| ENC004506 |  |
0.409 | D07VLY |  |
0.200 | ||
| ENC004984 |  |
0.409 | D0C9XJ |  |
0.200 | ||