NPs Basic Information
|
Name |
Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
3,3,7-trimethyltricyclo[5.4.0.02,9]undecane-8-carbaldehyde
|
|
| SMILES |
CC1(CCCC2(C3C1C(C2C=O)CC3)C)C
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|
| InChI |
InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3
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|
| InChIKey |
PBMHTGOFWRRJFS-UHFFFAOYSA-N
|
|
| Synonyms |
Longifolenaldehyde; Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde; 79645-28-6; Longifolenealdehyde; EINECS 279-209-6; SCHEMBL3001348; DTXSID801182423; Q67880180; Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carboxaldehyde
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|
| CAS | 79645-28-6 | |
| PubChem CID | 565584 | |
| 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: | 4.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.599 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.716 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.808 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.916 | Plasma Protein Binding (PPB): | 53.39% |
| Volume Distribution (VD): | 3.536 | Fu: | 20.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.184 | CYP1A2-substrate: | 0.644 |
| CYP2C19-inhibitor: | 0.15 | CYP2C19-substrate: | 0.873 |
| CYP2C9-inhibitor: | 0.281 | CYP2C9-substrate: | 0.484 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.734 |
| CYP3A4-inhibitor: | 0.242 | CYP3A4-substrate: | 0.312 |
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ADMET: Excretion
| Clearance (CL): | 14.985 | Half-life (T1/2): | 0.107 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.126 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.177 | Maximum Recommended Daily Dose: | 0.614 |
| Skin Sensitization: | 0.818 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.687 |
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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 | ||
| ENC002543 |  |
0.518 | D0U3GL |  |
0.329 | ||
| ENC002221 |  |
0.426 | D0Q6NZ |  |
0.325 | ||
| ENC003118 |  |
0.417 | D04DJN |  |
0.321 | ||
| ENC000704 |  |
0.406 | D00VZZ |  |
0.317 | ||
| ENC001350 |  |
0.391 | D06XMU |  |
0.304 | ||
| ENC003088 |  |
0.381 | D0B4RU |  |
0.301 | ||
| ENC000956 |  |
0.381 | D07BSQ |  |
0.301 | ||
| ENC002923 |  |
0.379 | D08QKJ |  |
0.287 | ||
| ENC001452 |  |
0.368 | D04SFH |  |
0.287 | ||
| ENC001075 |  |
0.358 | D0F1UL |  |
0.286 | ||