NPs Basic Information
|
Name |
14α,16-Epoxy-18-norisopimar-7-en-4α-ol
|
| Molecular Formula | C19H30O2 | |
| IUPAC Name* |
6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-ol
|
|
| SMILES |
CC1(O)CCCC2(C)C3CCC4(C)CCOC4C3=CCC12
|
|
| InChI |
InChI=1S/C19H30O2/c1-17-10-7-14-13(16(17)21-12-11-17)5-6-15-18(14,2)8-4-9-19(15,3)20/h5,14-16,20H,4,6-12H2,1-3H3/t14-,15+,16+,17+,18+,19+/m0/s1
|
|
| InChIKey |
FWTKVIBNWCLLSZ-DOQFWFFUSA-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: | 290.45 | ALogp: | 4.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.656 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.574 |
| 30% Bioavailability (F30%): | 0.036 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.728 | Plasma Protein Binding (PPB): | 90.07% |
| Volume Distribution (VD): | 1.48 | Fu: | 6.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.693 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.898 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.365 |
| CYP3A4-inhibitor: | 0.398 | CYP3A4-substrate: | 0.294 |
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ADMET: Excretion
| Clearance (CL): | 16.778 | Half-life (T1/2): | 0.049 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.202 | Maximum Recommended Daily Dose: | 0.255 |
| Skin Sensitization: | 0.045 | Carcinogencity: | 0.126 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.116 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC003258 |  |
0.477 | D0Z1XD |  |
0.304 | ||
| ENC005747 |  |
0.402 | D0U3GL |  |
0.304 | ||
| ENC001070 |  |
0.390 | D08QKJ |  |
0.283 | ||
| ENC003350 |  |
0.380 | D0B4RU |  |
0.281 | ||
| ENC002608 |  |
0.376 | D0Q6NZ |  |
0.276 | ||
| ENC002266 |  |
0.365 | D0K0EK |  |
0.269 | ||
| ENC003100 |  |
0.360 | D0SC8F |  |
0.266 | ||
| ENC001075 |  |
0.359 | D0L2LS |  |
0.265 | ||
| ENC002923 |  |
0.359 | D0I2SD |  |
0.257 | ||
| ENC002918 |  |
0.354 | D06XMU |  |
0.255 | ||