NPs Basic Information
|
Name |
Botryorhodine H
|
| Molecular Formula | C22H18O6 | |
| IUPAC Name* |
3,9-dihydroxy-10-[(4-hydroxyphenyl)methyl]-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=CC2=C1OC3=C(C(=CC(=C3CC4=CC=C(C=C4)O)O)C)C(=O)O2)O
|
|
| InChI |
InChI=1S/C22H18O6/c1-11-8-17(25)16(9-13-3-5-14(23)6-4-13)21-19(11)22(26)27-18-10-15(24)7-12(2)20(18)28-21/h3-8,10,23-25H,9H2,1-2H3
|
|
| InChIKey |
LMSBOSNCHRJDJX-UHFFFAOYSA-N
|
|
| Synonyms |
Botryorhodine H; CHEMBL4446118
|
|
| CAS | NA | |
| PubChem CID | 155518186 | |
| ChEMBL ID | CHEMBL4446118 |
*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: | 378.4 | ALogp: | 4.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.435 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.334 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.106 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.897 |
| 30% Bioavailability (F30%): | 0.14 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.028 | Plasma Protein Binding (PPB): | 99.84% |
| Volume Distribution (VD): | 0.445 | Fu: | 1.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.831 | CYP1A2-substrate: | 0.201 |
| CYP2C19-inhibitor: | 0.934 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.793 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.18 | CYP2D6-substrate: | 0.78 |
| CYP3A4-inhibitor: | 0.31 | CYP3A4-substrate: | 0.375 |
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ADMET: Excretion
| Clearance (CL): | 12.69 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.419 | AMES Toxicity: | 0.172 |
| Rat Oral Acute Toxicity: | 0.954 | Maximum Recommended Daily Dose: | 0.956 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.387 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.592 |
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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 | ||
| ENC002595 |  |
0.683 | D04XEG |  |
0.350 | ||
| ENC003313 |  |
0.646 | D06TJJ |  |
0.339 | ||
| ENC003314 |  |
0.640 | D07MGA |  |
0.324 | ||
| ENC002676 |  |
0.586 | D0AZ8C |  |
0.323 | ||
| ENC002590 |  |
0.547 | D0J7RK |  |
0.308 | ||
| ENC003922 |  |
0.528 | D04AIT |  |
0.308 | ||
| ENC002703 |  |
0.505 | D0K8KX |  |
0.302 | ||
| ENC004136 |  |
0.500 | D0U3YB |  |
0.290 | ||
| ENC003921 |  |
0.486 | D06KYN |  |
0.288 | ||
| ENC003845 |  |
0.474 | D00LFB |  |
0.280 | ||