NPs Basic Information
|
Name |
Annulohypoxylomarin A
|
| Molecular Formula | C11H14O2 | |
| IUPAC Name* |
(3R)-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-ol
|
|
| SMILES |
C[C@@H]1CC2=C(CO1)C(=C(C=C2)C)O
|
|
| InChI |
InChI=1S/C11H14O2/c1-7-3-4-9-5-8(2)13-6-10(9)11(7)12/h3-4,8,12H,5-6H2,1-2H3/t8-/m1/s1
|
|
| InChIKey |
DUCHRZYTOZUUJA-MRVPVSSYSA-N
|
|
| Synonyms |
Annulohypoxylomarin A
|
|
| CAS | NA | |
| PubChem CID | 139589657 | |
| 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: | 178.23 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.475 | MDCK Permeability: | 0.00003340 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.087 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 81.08% |
| Volume Distribution (VD): | 1.726 | Fu: | 14.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.692 | CYP1A2-substrate: | 0.884 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.78 |
| CYP2C9-inhibitor: | 0.075 | CYP2C9-substrate: | 0.564 |
| CYP2D6-inhibitor: | 0.08 | CYP2D6-substrate: | 0.84 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.438 |
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ADMET: Excretion
| Clearance (CL): | 11.391 | Half-life (T1/2): | 0.749 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.604 |
| Drug-inuced Liver Injury (DILI): | 0.104 | AMES Toxicity: | 0.821 |
| Rat Oral Acute Toxicity: | 0.312 | Maximum Recommended Daily Dose: | 0.459 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.866 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.839 |
| Respiratory Toxicity: | 0.322 |
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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 | ||
| ENC002309 |  |
0.423 | D03XES |  |
0.250 | ||
| ENC004210 |  |
0.365 | D0N0OU |  |
0.240 | ||
| ENC000856 |  |
0.358 | D0H6QU |  |
0.240 | ||
| ENC000907 |  |
0.358 | D01JMC |  |
0.237 | ||
| ENC002082 |  |
0.358 | D0W6DG |  |
0.237 | ||
| ENC000584 |  |
0.358 | D0WE3O |  |
0.231 | ||
| ENC001305 |  |
0.351 | D04JHN |  |
0.231 | ||
| ENC006091 |  |
0.345 | D06GIP |  |
0.226 | ||
| ENC005119 |  |
0.329 | D0P6VV |  |
0.225 | ||
| ENC003393 |  |
0.328 | D02NSF |  |
0.225 | ||