NPs Basic Information
|
Name |
1,10b(2H)-Dihydropyrano[3,4,5-jk]fluorene
|
| Molecular Formula | C15H12O | |
| IUPAC Name* |
3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene
|
|
| SMILES |
C1C2C3=CC=CC=C3C4=CC=CC(=C24)CO1
|
|
| InChI |
InChI=1S/C15H12O/c1-2-6-12-11(5-1)13-7-3-4-10-8-16-9-14(12)15(10)13/h1-7,14H,8-9H2
|
|
| InChIKey |
DZYSMGRTXSUCRH-UHFFFAOYSA-N
|
|
| Synonyms |
1,10b(2H)-Dihydropyrano[3,4,5-jk]fluorene; SCHEMBL1099557; 3,10b-Dihydro-1H-indeno[1,2,3-de]isochromene #
|
|
| CAS | NA | |
| PubChem CID | 601134 | |
| 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: | 208.25 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 16 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.545 | MDCK Permeability: | 0.00003010 |
| Pgp-inhibitor: | 0.318 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.279 |
| 30% Bioavailability (F30%): | 0.046 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 95.40% |
| Volume Distribution (VD): | 1.61 | Fu: | 4.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.384 | CYP1A2-substrate: | 0.891 |
| CYP2C19-inhibitor: | 0.622 | CYP2C19-substrate: | 0.658 |
| CYP2C9-inhibitor: | 0.469 | CYP2C9-substrate: | 0.707 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.837 |
| CYP3A4-inhibitor: | 0.369 | CYP3A4-substrate: | 0.738 |
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ADMET: Excretion
| Clearance (CL): | 3.78 | Half-life (T1/2): | 0.151 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.067 |
| Drug-inuced Liver Injury (DILI): | 0.234 | AMES Toxicity: | 0.964 |
| Rat Oral Acute Toxicity: | 0.331 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.384 | Carcinogencity: | 0.768 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.667 |
| Respiratory Toxicity: | 0.402 |
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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 | ||
| ENC000159 |  |
0.450 | D06FES |  |
0.380 | ||
| ENC000737 |  |
0.391 | D04WFD |  |
0.372 | ||
| ENC000171 |  |
0.364 | D0DV3O |  |
0.368 | ||
| ENC000673 |  |
0.345 | D08FTG |  |
0.366 | ||
| ENC001388 |  |
0.338 | D0Y5UG |  |
0.363 | ||
| ENC000167 |  |
0.333 | D06UDO |  |
0.354 | ||
| ENC006142 |  |
0.323 | D05AFX |  |
0.351 | ||
| ENC000321 |  |
0.322 | D0Q2MN |  |
0.346 | ||
| ENC000036 |  |
0.318 | D0QL3P |  |
0.342 | ||
| ENC001031 |  |
0.317 | D04QZD |  |
0.342 | ||