NPs Basic Information
|
Name |
secolongifolene diol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
2-[8-(hydroxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethanol
|
|
| SMILES |
CC1(C)CCCC2(C)C(CO)=CC1C2CCO
|
|
| InChI |
InChI=1S/C15H26O2/c1-14(2)6-4-7-15(3)11(10-17)9-13(14)12(15)5-8-16/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13+,15-/m0/s1
|
|
| InChIKey |
RYUMBZJZMMNHTP-GUTXKFCHSA-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: | 238.37 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.366 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.761 | Plasma Protein Binding (PPB): | 85.58% |
| Volume Distribution (VD): | 0.817 | Fu: | 20.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.525 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.869 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.611 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.398 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.298 |
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ADMET: Excretion
| Clearance (CL): | 7.997 | Half-life (T1/2): | 0.323 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.158 |
| Drug-inuced Liver Injury (DILI): | 0.067 | AMES Toxicity: | 0.131 |
| Rat Oral Acute Toxicity: | 0.252 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.156 | Carcinogencity: | 0.331 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.184 |
| Respiratory Toxicity: | 0.916 |
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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 | ||
| ENC003774 |  |
0.695 | D0H1QY |  |
0.230 | ||
| ENC005458 |  |
0.695 | D01CKY |  |
0.223 | ||
| ENC003754 |  |
0.500 | D0Z1XD |  |
0.216 | ||
| ENC002921 |  |
0.422 | D0S0NK |  |
0.207 | ||
| ENC002922 |  |
0.362 | D0L2LS |  |
0.207 | ||
| ENC000956 |  |
0.348 | D0KR5B |  |
0.206 | ||
| ENC005235 |  |
0.348 | D0IX6I |  |
0.206 | ||
| ENC003649 |  |
0.343 | D04GJN |  |
0.200 | ||
| ENC002918 |  |
0.324 | D0V8HA |  |
0.200 | ||
| ENC002145 |  |
0.324 | D07QKN |  |
0.200 | ||