NPs Basic Information
|
Name |
Tricycloalternarene 1a
|
| Molecular Formula | C21H32O4 | |
| IUPAC Name* |
5-hydroxy-1-(7-hydroxy-6-methylheptan-2-yl)-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
|
|
| SMILES |
CC(CCCC(C)C1=CCC2(C1CC3=C(O2)C(CCC3=O)O)C)CO
|
|
| InChI |
InChI=1S/C21H32O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h9,13-14,17,19,22,24H,4-8,10-12H2,1-3H3
|
|
| InChIKey |
RLDBNHGDPQOYER-UHFFFAOYSA-N
|
|
| Synonyms |
Tricycloalternarene 1a
|
|
| CAS | NA | |
| PubChem CID | 101936006 | |
| 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: | 348.5 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.704 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.551 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.902 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.917 | Plasma Protein Binding (PPB): | 84.28% |
| Volume Distribution (VD): | 1.465 | Fu: | 7.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.411 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.764 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.295 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.568 |
| CYP3A4-inhibitor: | 0.496 | CYP3A4-substrate: | 0.258 |
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ADMET: Excretion
| Clearance (CL): | 18.896 | Half-life (T1/2): | 0.438 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.356 |
| Drug-inuced Liver Injury (DILI): | 0.376 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.949 | Maximum Recommended Daily Dose: | 0.282 |
| Skin Sensitization: | 0.034 | Carcinogencity: | 0.898 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.422 |
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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 | ||
| ENC003212 |  |
0.792 | D0K5WS |  |
0.267 | ||
| ENC001869 |  |
0.704 | D08SVH |  |
0.248 | ||
| ENC003123 |  |
0.695 | D0L7AS |  |
0.243 | ||
| ENC005807 |  |
0.643 | D0T2PL |  |
0.238 | ||
| ENC003577 |  |
0.587 | D02VPX |  |
0.231 | ||
| ENC001868 |  |
0.551 | D02ZGI |  |
0.228 | ||
| ENC005805 |  |
0.551 | D04VIS |  |
0.223 | ||
| ENC003124 |  |
0.544 | D0P1FO |  |
0.220 | ||
| ENC005806 |  |
0.505 | D0Y7LD |  |
0.216 | ||
| ENC004443 |  |
0.500 | D04ATM |  |
0.211 | ||