NPs Basic Information
|
Name |
Tricycloalternarene G
|
| Molecular Formula | C21H30O4 | |
| IUPAC Name* |
7-hydroxy-1-(7-hydroxy-6-methylhept-5-en-2-yl)-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
|
|
| SMILES |
CC(=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO
|
|
| InChI |
InChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5-/t14?,17-,18+,21+/m0/s1
|
|
| InChIKey |
KOATXBNOVXBDJE-JDEPSGNSSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 346.47 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.733 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.597 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.817 |
| 30% Bioavailability (F30%): | 0.378 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.194 | Plasma Protein Binding (PPB): | 99.09% |
| Volume Distribution (VD): | 6.589 | Fu: | 2.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.419 | CYP1A2-substrate: | 0.536 |
| CYP2C19-inhibitor: | 0.139 | CYP2C19-substrate: | 0.478 |
| CYP2C9-inhibitor: | 0.284 | CYP2C9-substrate: | 0.468 |
| CYP2D6-inhibitor: | 0.419 | CYP2D6-substrate: | 0.713 |
| CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.29 |
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ADMET: Excretion
| Clearance (CL): | 18.16 | Half-life (T1/2): | 0.67 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.641 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.094 | Maximum Recommended Daily Dose: | 0.075 |
| Skin Sensitization: | 0.9 | Carcinogencity: | 0.591 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.888 |
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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 | ||
| ENC001868 |  |
1.000 | D0T2PL |  |
0.238 | ||
| ENC005806 |  |
0.795 | D04VIS |  |
0.234 | ||
| ENC004443 |  |
0.792 | D02VPX |  |
0.231 | ||
| ENC001869 |  |
0.792 | D08SVH |  |
0.228 | ||
| ENC003212 |  |
0.704 | D0K5WS |  |
0.225 | ||
| ENC003124 |  |
0.655 | D0L7AS |  |
0.222 | ||
| ENC003577 |  |
0.640 | D04ATM |  |
0.221 | ||
| ENC005807 |  |
0.624 | D0Y7IU |  |
0.220 | ||
| ENC003211 |  |
0.551 | D04QNO |  |
0.220 | ||
| ENC003123 |  |
0.511 | D02ZGI |  |
0.218 | ||