NPs Basic Information
|
Name |
Dauca-5,8-diene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
3a,6-dimethyl-1-propan-2-yl-2,3,4,7-tetrahydro-1H-azulene
|
|
| SMILES |
CC1=CCC2(CCC(C2=CC1)C(C)C)C
|
|
| InChI |
InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h6-7,11,13H,5,8-10H2,1-4H3
|
|
| InChIKey |
BHBPAHCSCDYJBF-UHFFFAOYSA-N
|
|
| Synonyms |
Dauca-5,8-diene
|
|
| CAS | NA | |
| PubChem CID | 6429136 | |
| 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: | 204.35 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.518 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.35 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.879 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.37 | Plasma Protein Binding (PPB): | 96.96% |
| Volume Distribution (VD): | 5.026 | Fu: | 3.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.295 | CYP1A2-substrate: | 0.368 |
| CYP2C19-inhibitor: | 0.292 | CYP2C19-substrate: | 0.904 |
| CYP2C9-inhibitor: | 0.335 | CYP2C9-substrate: | 0.404 |
| CYP2D6-inhibitor: | 0.164 | CYP2D6-substrate: | 0.212 |
| CYP3A4-inhibitor: | 0.506 | CYP3A4-substrate: | 0.539 |
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ADMET: Excretion
| Clearance (CL): | 14.963 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.275 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.083 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.041 | Carcinogencity: | 0.907 |
| Eye Corrosion: | 0.062 | Eye Irritation: | 0.182 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC001077 |  |
0.400 | D01CKY |  |
0.222 | ||
| ENC001308 |  |
0.397 | D0A2AJ |  |
0.213 | ||
| ENC000197 |  |
0.388 | D08KVZ |  |
0.211 | ||
| ENC002065 |  |
0.377 | D0H1QY |  |
0.207 | ||
| ENC003087 |  |
0.367 | D04CSZ |  |
0.207 | ||
| ENC003502 |  |
0.347 | D03XES |  |
0.200 | ||
| ENC001637 |  |
0.346 | D0K7LU |  |
0.200 | ||
| ENC000165 |  |
0.346 | D04GJN |  |
0.198 | ||
| ENC000388 |  |
0.346 | D07QKN |  |
0.197 | ||
| ENC001135 |  |
0.344 | D02CNR |  |
0.192 | ||