NPs Basic Information
|
Name |
3-O-demethylaltenuisol
|
| Molecular Formula | C13H8O6 | |
| IUPAC Name* |
2,3,7,9-tetrahydroxybenzo[c]chromen-6-one
|
|
| SMILES |
C1=C(C=C(C2=C1C3=CC(=C(C=C3OC2=O)O)O)O)O
|
|
| InChI |
InChI=1S/C13H8O6/c14-5-1-7-6-3-8(15)9(16)4-11(6)19-13(18)12(7)10(17)2-5/h1-4,14-17H
|
|
| InChIKey |
VNTIGEIYAZLHQQ-UHFFFAOYSA-N
|
|
| Synonyms |
3-O-demethylaltenuisol
|
|
| CAS | NA | |
| PubChem CID | 156582460 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 260.2 | ALogp: | 2.2 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.28 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.129 | MDCK Permeability: | 0.00000555 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.259 |
| Human Intestinal Absorption (HIA): | 0.578 | 20% Bioavailability (F20%): | 0.966 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 92.73% |
| Volume Distribution (VD): | 0.612 | Fu: | 10.83% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.158 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.049 |
| CYP2C9-inhibitor: | 0.47 | CYP2C9-substrate: | 0.864 |
| CYP2D6-inhibitor: | 0.383 | CYP2D6-substrate: | 0.298 |
| CYP3A4-inhibitor: | 0.282 | CYP3A4-substrate: | 0.044 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.956 | Half-life (T1/2): | 0.884 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.414 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.932 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.078 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.096 |
——————————————————————————————————————————
*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 | ||
| ENC002609 |  |
0.754 | D04AIT |  |
0.549 | ||
| ENC001773 |  |
0.754 | D0K8KX |  |
0.514 | ||
| ENC005361 |  |
0.754 | D07MGA |  |
0.345 | ||
| ENC005360 |  |
0.754 | D06GCK |  |
0.301 | ||
| ENC004844 |  |
0.656 | D07EXH |  |
0.288 | ||
| ENC001652 |  |
0.625 | D0U3YB |  |
0.287 | ||
| ENC003471 |  |
0.606 | D0AZ8C |  |
0.271 | ||
| ENC001747 |  |
0.579 | D02TJS |  |
0.268 | ||
| ENC001534 |  |
0.549 | D0G5UB |  |
0.244 | ||
| ENC002024 |  |
0.514 | D0FA2O |  |
0.238 | ||