NPs Basic Information
|
Name |
Tricycloalternarene H
|
| Molecular Formula | C21H28O5 | |
| IUPAC Name* |
6-(7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enoicacid
|
|
| SMILES |
CC(=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)C(=O)O
|
|
| InChI |
InChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-18(26-21)8-7-17(22)19(15)23/h6,9,12,16-17,22H,4-5,7-8,10-11H2,1-3H3,(H,24,25)/b13-6-/t12?,16-,17+,21+/m0/s1
|
|
| InChIKey |
YHNVJMCINAHYRP-AXGOTUIISA-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: | 360.45 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.565 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.024 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 98.88% |
| Volume Distribution (VD): | 0.255 | Fu: | 1.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.133 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.177 |
| CYP2C9-inhibitor: | 0.355 | CYP2C9-substrate: | 0.234 |
| CYP2D6-inhibitor: | 0.29 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 9.852 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.702 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.217 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.354 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.695 |
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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 | ||
| ENC004443 |  |
0.795 | D04ATM |  |
0.239 | ||
| ENC001868 |  |
0.795 | D02CNR |  |
0.233 | ||
| ENC005805 |  |
0.795 | D0S8LV |  |
0.231 | ||
| ENC003212 |  |
0.647 | D01CKY |  |
0.228 | ||
| ENC003577 |  |
0.644 | D0T2PL |  |
0.224 | ||
| ENC003124 |  |
0.640 | D08SVH |  |
0.224 | ||
| ENC001869 |  |
0.628 | D0F2AK |  |
0.221 | ||
| ENC005807 |  |
0.628 | D04VIS |  |
0.219 | ||
| ENC003211 |  |
0.505 | D02VPX |  |
0.218 | ||
| ENC003123 |  |
0.500 | D02ZGI |  |
0.214 | ||