NPs Basic Information
|
Name |
Altertenuol
|
| Molecular Formula | C14H10O6 | |
| IUPAC Name* |
2,3,7-trihydroxy-9-methoxybenzo[c]chromen-6-one
|
|
| SMILES |
COC1=CC2=C(C(=C1)O)C(=O)OC3=CC(=C(C=C32)O)O
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|
| InChI |
InChI=1S/C14H10O6/c1-19-6-2-8-7-4-9(15)10(16)5-12(7)20-14(18)13(8)11(17)3-6/h2-5,15-17H,1H3
|
|
| InChIKey |
CBQSPNLMOXKZHJ-UHFFFAOYSA-N
|
|
| Synonyms |
Altertenuol; Altenuisol-; Altertenuol-; JG3R2QMK6X; 1188382-26-4; 2,3,7-Trihydroxy-9-methoxy-6H-benzo(C)chromen-6-one; 2,3,7-Trihydroxy-9-methoxy-6H-benzo[c]chromen-6-one; 6H-Dibenzo(b,d)pyran-6-one, 2,3,7-trihydroxy-9-methoxy-; UNII-JG3R2QMK6X; CHEMBL593328; dehydroaltenusin derivative, 26; BDBM33391; 2,3,7-trihydroxy-9-methoxydibenzo[b,d]pyran-6-one
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|
| CAS | 1188382-26-4 | |
| PubChem CID | 44246316 | |
| ChEMBL ID | CHEMBL593328 |
*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: | 274.22 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.358 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.049 | MDCK Permeability: | 0.00000743 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.933 |
| Human Intestinal Absorption (HIA): | 0.096 | 20% Bioavailability (F20%): | 0.147 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 92.96% |
| Volume Distribution (VD): | 0.647 | Fu: | 11.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.981 | CYP1A2-substrate: | 0.888 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.478 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.519 | CYP2D6-substrate: | 0.713 |
| CYP3A4-inhibitor: | 0.219 | CYP3A4-substrate: | 0.081 |
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ADMET: Excretion
| Clearance (CL): | 9.77 | Half-life (T1/2): | 0.814 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.169 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.48 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.067 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.182 |
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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 | ||
| ENC005360 |  |
1.000 | D04AIT |  |
0.430 | ||
| ENC004389 |  |
0.754 | D0K8KX |  |
0.402 | ||
| ENC005361 |  |
0.719 | D07MGA |  |
0.349 | ||
| ENC001773 |  |
0.719 | D06GCK |  |
0.348 | ||
| ENC001653 |  |
0.642 | D0AZ8C |  |
0.264 | ||
| ENC005808 |  |
0.642 | D0U3YB |  |
0.264 | ||
| ENC005191 |  |
0.642 | D02TJS |  |
0.260 | ||
| ENC004846 |  |
0.642 | D0G4KG |  |
0.256 | ||
| ENC002692 |  |
0.623 | D0G5UB |  |
0.250 | ||
| ENC002516 |  |
0.600 | D0FA2O |  |
0.244 | ||