NPs Basic Information
|
Name |
Alboatrin
|
| Molecular Formula | C14H18O3 | |
| IUPAC Name* |
(3S,3aR,9aR)-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-7-ol
|
|
| SMILES |
C[C@@H]1CO[C@]2([C@@H]1CC3=C(O2)C=C(C=C3C)O)C
|
|
| InChI |
InChI=1S/C14H18O3/c1-8-4-10(15)5-13-11(8)6-12-9(2)7-16-14(12,3)17-13/h4-5,9,12,15H,6-7H2,1-3H3/t9-,12-,14-/m1/s1
|
|
| InChIKey |
AYWHVIHSUTWUCM-GAJTVXKRSA-N
|
|
| Synonyms |
Alboatrin; (3S,3aR,9aR)-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-7-ol
|
|
| CAS | NA | |
| PubChem CID | 10955489 | |
| 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: | 234.29 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.6 | MDCK Permeability: | 0.00002280 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.317 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.738 |
| 30% Bioavailability (F30%): | 0.111 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.846 | Plasma Protein Binding (PPB): | 88.54% |
| Volume Distribution (VD): | 1.757 | Fu: | 7.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.394 | CYP1A2-substrate: | 0.699 |
| CYP2C19-inhibitor: | 0.296 | CYP2C19-substrate: | 0.807 |
| CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.709 |
| CYP2D6-inhibitor: | 0.154 | CYP2D6-substrate: | 0.871 |
| CYP3A4-inhibitor: | 0.2 | CYP3A4-substrate: | 0.425 |
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ADMET: Excretion
| Clearance (CL): | 11.576 | Half-life (T1/2): | 0.683 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.872 |
| Drug-inuced Liver Injury (DILI): | 0.674 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.292 |
| Skin Sensitization: | 0.205 | Carcinogencity: | 0.859 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.593 |
| Respiratory Toxicity: | 0.659 |
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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 | ||
| ENC004831 |  |
0.741 | D0P1FO |  |
0.276 | ||
| ENC002560 |  |
0.732 | D0L7AS |  |
0.247 | ||
| ENC004832 |  |
0.644 | D0W6DG |  |
0.235 | ||
| ENC002710 |  |
0.481 | D0K7LU |  |
0.231 | ||
| ENC005718 |  |
0.393 | D03XES |  |
0.215 | ||
| ENC001963 |  |
0.388 | D07MGA |  |
0.213 | ||
| ENC004936 |  |
0.388 | D0P6VV |  |
0.210 | ||
| ENC004755 |  |
0.372 | D00ZFP |  |
0.209 | ||
| ENC004013 |  |
0.361 | D0T3HY |  |
0.200 | ||
| ENC006120 |  |
0.338 | D0O1UZ |  |
0.196 | ||