NPs Basic Information
|
Name |
Tennessoid A
|
| Molecular Formula | C28H42O3 | |
| IUPAC Name* |
11-hydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,4,5,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
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| SMILES |
C=C(CCC(C)C1CCC2C3=C(C(O)CC21C)C1(C)CCC(=O)CC1CC3=O)C(C)C
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|
| InChI |
InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-25-23(30)14-19-13-20(29)11-12-27(19,5)26(25)24(31)15-28(21,22)6/h16,18-19,21-22,24,31H,3,7-15H2,1-2,4-6H3/t18-,19-,21-,22+,24-,27+,28-/m1/s1
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| InChIKey |
ITGPJCOOTXJHCE-VVHOZJRISA-N
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| Synonyms |
NA
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| 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: | 426.64 | ALogp: | 6.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.54 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.901 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.886 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.638 |
| 30% Bioavailability (F30%): | 0.876 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 89.25% |
| Volume Distribution (VD): | 0.979 | Fu: | 4.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.592 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.179 | CYP2C9-substrate: | 0.228 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.881 |
| CYP3A4-inhibitor: | 0.271 | CYP3A4-substrate: | 0.545 |
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ADMET: Excretion
| Clearance (CL): | 17.954 | Half-life (T1/2): | 0.119 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.397 |
| Drug-inuced Liver Injury (DILI): | 0.497 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.865 | Maximum Recommended Daily Dose: | 0.386 |
| Skin Sensitization: | 0.013 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.275 |
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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 | ||
| ENC002718 |  |
0.537 | D08SVH |  |
0.372 | ||
| ENC001603 |  |
0.477 | D0K5WS |  |
0.361 | ||
| ENC005968 |  |
0.477 | D0T2PL |  |
0.339 | ||
| ENC003337 |  |
0.420 | D0Y7LD |  |
0.336 | ||
| ENC002075 |  |
0.405 | D02ZGI |  |
0.328 | ||
| ENC003557 |  |
0.403 | D02VPX |  |
0.323 | ||
| ENC003486 |  |
0.368 | D03ZTE |  |
0.320 | ||
| ENC001119 |  |
0.368 | D0G3SH |  |
0.320 | ||
| ENC006033 |  |
0.361 | D0G5CF |  |
0.317 | ||
| ENC005239 |  |
0.358 | D0M4WA |  |
0.307 | ||