NPs Basic Information
|
Name |
8,14-Cedranoxide
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
(1S,4R,7S,8R,11R,13R)-4,7,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,13]tridecane
|
|
| SMILES |
C[C@@H]1CC[C@@H]2[C@]13CC[C@@]4([C@H](C3)[C@]2(CO4)C)C
|
|
| InChI |
InChI=1S/C15H24O/c1-10-4-5-11-13(2)9-16-14(3)6-7-15(10,11)8-12(13)14/h10-12H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15+/m1/s1
|
|
| InChIKey |
WHMSWWROVUQISG-DXUDUQDWSA-N
|
|
| Synonyms |
8,14-Cedranoxide; 18319-31-8
|
|
| CAS | NA | |
| PubChem CID | 13969979 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 220.35 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 16 | QED Weighted: | 0.59 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.021 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.049 | Plasma Protein Binding (PPB): | 95.26% |
| Volume Distribution (VD): | 1.369 | Fu: | 3.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.13 | CYP1A2-substrate: | 0.774 |
| CYP2C19-inhibitor: | 0.163 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.118 | CYP2C9-substrate: | 0.253 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.609 |
| CYP3A4-inhibitor: | 0.721 | CYP3A4-substrate: | 0.322 |
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ADMET: Excretion
| Clearance (CL): | 9.148 | Half-life (T1/2): | 0.329 |
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ADMET: Toxicity
| hERG Blockers: | 0.081 | Human Hepatotoxicity (H-HT): | 0.481 |
| Drug-inuced Liver Injury (DILI): | 0.309 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.157 | Maximum Recommended Daily Dose: | 0.165 |
| Skin Sensitization: | 0.452 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.845 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC001893 |  |
0.571 | D0U3GL |  |
0.293 | ||
| ENC001172 |  |
0.517 | D0L2LS |  |
0.250 | ||
| ENC003109 |  |
0.458 | D0Q6NZ |  |
0.247 | ||
| ENC002998 |  |
0.458 | D0Z1XD |  |
0.247 | ||
| ENC002110 |  |
0.458 | D03XOC |  |
0.244 | ||
| ENC003097 |  |
0.410 | D08QKJ |  |
0.242 | ||
| ENC001831 |  |
0.387 | D0I2SD |  |
0.242 | ||
| ENC003477 |  |
0.375 | D04SFH |  |
0.242 | ||
| ENC001810 |  |
0.369 | D0B4RU |  |
0.239 | ||
| ENC003049 |  |
0.369 | D00VZZ |  |
0.239 | ||