NPs Basic Information
|
Name |
Robustaditerpene D
|
| Molecular Formula | C23H36O5 | |
| IUPAC Name* |
3-hydroxy-1,4a,7-trimethyl-7-(2-propanoyloxyethyl)-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylicacid
|
|
| SMILES |
CCC(=O)OCCC1(C)CCC2C(=CCC3C(C)(C(=O)O)CC(O)CC23C)C1
|
|
| InChI |
InChI=1S/C23H36O5/c1-5-19(25)28-11-10-21(2)9-8-17-15(12-21)6-7-18-22(17,3)13-16(24)14-23(18,4)20(26)27/h6,16-18,24H,5,7-14H2,1-4H3,(H,26,27)/t16-,17+,18-,21-,22-,23+/m1/s1
|
|
| InChIKey |
GHOVRECJIMRSOR-VFEWSWJCSA-N
|
|
| 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: | 392.54 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.515 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.181 | MDCK Permeability: | 0.00003090 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.336 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.415 | Plasma Protein Binding (PPB): | 87.57% |
| Volume Distribution (VD): | 0.442 | Fu: | 14.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.355 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.102 | CYP2C9-substrate: | 0.24 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.11 |
| CYP3A4-inhibitor: | 0.292 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 3.555 | Half-life (T1/2): | 0.38 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.114 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.715 |
| Skin Sensitization: | 0.028 | Carcinogencity: | 0.615 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.102 |
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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 | ||
| ENC005748 |  |
0.741 | D09IEE |  |
0.303 | ||
| ENC005749 |  |
0.723 | D05RXI |  |
0.300 | ||
| ENC005751 |  |
0.576 | D08TEJ |  |
0.289 | ||
| ENC003258 |  |
0.485 | D0X7XG |  |
0.277 | ||
| ENC005747 |  |
0.433 | D09NNA |  |
0.276 | ||
| ENC003257 |  |
0.376 | D0X2LV |  |
0.275 | ||
| ENC005922 |  |
0.348 | D00AEQ |  |
0.266 | ||
| ENC005462 |  |
0.344 | D03SXE |  |
0.263 | ||
| ENC003143 |  |
0.316 | D01ZOG |  |
0.263 | ||
| ENC001071 |  |
0.312 | D0X6GN |  |
0.262 | ||