NPs Basic Information
|
Name |
harziane tetracyclic diterpenoid
|
| Molecular Formula | C20H34O | |
| IUPAC Name* |
4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecan-4-ol
|
|
| SMILES |
CC1CCC2CC3C4(C)CCC4C(C)(O)CCC13C2(C)C
|
|
| InChI |
InChI=1S/C20H34O/c1-13-6-7-14-12-16-18(4)9-8-15(18)19(5,21)10-11-20(13,16)17(14,2)3/h13-16,21H,6-12H2,1-5H3/t13-,14+,15+,16+,18-,19-,20-/m1/s1
|
|
| InChIKey |
ZJOCDGPZPWKJOO-DZAVYMGKSA-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: | 290.49 | ALogp: | 5.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.789 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.187 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.152 |
| 30% Bioavailability (F30%): | 0.908 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.906 | Plasma Protein Binding (PPB): | 96.15% |
| Volume Distribution (VD): | 1.273 | Fu: | 4.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.433 |
| CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.947 |
| CYP2C9-inhibitor: | 0.223 | CYP2C9-substrate: | 0.477 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.808 |
| CYP3A4-inhibitor: | 0.243 | CYP3A4-substrate: | 0.332 |
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ADMET: Excretion
| Clearance (CL): | 19.657 | Half-life (T1/2): | 0.062 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.113 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.557 |
| Skin Sensitization: | 0.234 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.665 |
| Respiratory Toxicity: | 0.91 |
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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 | ||
| ENC004227 |  |
1.000 | D0U3GL |  |
0.341 | ||
| ENC004409 |  |
0.681 | D0Q6NZ |  |
0.323 | ||
| ENC004410 |  |
0.681 | D08QKJ |  |
0.316 | ||
| ENC004411 |  |
0.634 | D00VZZ |  |
0.315 | ||
| ENC003219 |  |
0.629 | D0V8HA |  |
0.309 | ||
| ENC002608 |  |
0.494 | D04DJN |  |
0.303 | ||
| ENC006062 |  |
0.481 | D0I2SD |  |
0.302 | ||
| ENC001893 |  |
0.471 | D0Z1XD |  |
0.297 | ||
| ENC002266 |  |
0.407 | D09NNA |  |
0.277 | ||
| ENC003100 |  |
0.389 | D06XMU |  |
0.275 | ||