NPs Basic Information
|
Name |
Cedr-8(15)-en-10-ol
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
3,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-10-ol
|
|
| SMILES |
CC1CC2C(C3CC2(C1)C(CC3=C)O)(C)C
|
|
| InChI |
InChI=1S/C15H24O/c1-9-5-12-14(3,4)11-8-15(12,7-9)13(16)6-10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3
|
|
| InChIKey |
AMKBQMGYEXAYAA-UHFFFAOYSA-N
|
|
| Synonyms |
cedr-8(15)-en-10-ol
|
|
| CAS | NA | |
| PubChem CID | 91749627 | |
| 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: | 3.3 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.608 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.629 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.972 | Plasma Protein Binding (PPB): | 61.80% |
| Volume Distribution (VD): | 1.37 | Fu: | 30.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.065 | CYP1A2-substrate: | 0.21 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.798 |
| CYP2C9-inhibitor: | 0.149 | CYP2C9-substrate: | 0.696 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.737 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 13.021 | Half-life (T1/2): | 0.071 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.338 | Maximum Recommended Daily Dose: | 0.795 |
| Skin Sensitization: | 0.03 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.323 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC003109 |  |
0.474 | D04VIS |  |
0.247 | ||
| ENC002110 |  |
0.474 | D04CSZ |  |
0.241 | ||
| ENC003097 |  |
0.400 | D05VQI |  |
0.241 | ||
| ENC001831 |  |
0.377 | D0P0HT |  |
0.237 | ||
| ENC004224 |  |
0.343 | D0CZ1Q |  |
0.234 | ||
| ENC002998 |  |
0.333 | D04SFH |  |
0.233 | ||
| ENC002084 |  |
0.333 | D03HYX |  |
0.229 | ||
| ENC002256 |  |
0.323 | D07DVK |  |
0.229 | ||
| ENC003477 |  |
0.323 | D0FL5V |  |
0.229 | ||
| ENC001172 |  |
0.323 | D0CW1P |  |
0.229 | ||