NPs Basic Information
|
Name |
Robustaditerpene A
|
| Molecular Formula | C19H30O4 | |
| IUPAC Name* |
2-[8-hydroxy-8-(hydroxymethyl)-2,4b-dimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]aceticacid
|
|
| SMILES |
CC1(CC(=O)O)CCC2C(=CCC3C(O)(CO)CCCC23C)C1
|
|
| InChI |
InChI=1S/C19H30O4/c1-17(11-16(21)22)9-6-14-13(10-17)4-5-15-18(14,2)7-3-8-19(15,23)12-20/h4,14-15,20,23H,3,5-12H2,1-2H3,(H,21,22)/t14-,15+,17-,18+,19+/m0/s1
|
|
| InChIKey |
CUQWPXUGXMPSFW-BSWVEEBUSA-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: | 322.44 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.187 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.024 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.937 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.431 | Plasma Protein Binding (PPB): | 78.07% |
| Volume Distribution (VD): | 0.421 | Fu: | 17.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.241 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.539 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.647 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.26 |
| CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.068 |
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ADMET: Excretion
| Clearance (CL): | 7.265 | Half-life (T1/2): | 0.681 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.203 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.207 |
| Skin Sensitization: | 0.024 | Carcinogencity: | 0.347 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.815 |
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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 | ||
| ENC005749 |  |
0.566 | D0IX6I |  |
0.288 | ||
| ENC003258 |  |
0.560 | D0KR5B |  |
0.288 | ||
| ENC005748 |  |
0.524 | D0R7JT |  |
0.283 | ||
| ENC005751 |  |
0.490 | D0B4RU |  |
0.270 | ||
| ENC005750 |  |
0.433 | D0G3SH |  |
0.261 | ||
| ENC005922 |  |
0.405 | D03ZTE |  |
0.261 | ||
| ENC004729 |  |
0.402 | D0I2SD |  |
0.260 | ||
| ENC003162 |  |
0.395 | D0S0NK |  |
0.256 | ||
| ENC002918 |  |
0.388 | D0SC8F |  |
0.255 | ||
| ENC002923 |  |
0.375 | D08TEJ |  |
0.254 | ||