NPs Basic Information
|
Name |
Cubitene
|
| Molecular Formula | C20H32 | |
| IUPAC Name* |
(1Z,5Z,8S,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
|
|
| SMILES |
C/C/1=C/CC/C(=C\C[C@@H](C[C@@H](CC1)C(=C)C)C(=C)C)/C
|
|
| InChI |
InChI=1S/C20H32/c1-15(2)19-12-10-17(5)8-7-9-18(6)11-13-20(14-19)16(3)4/h8,11,19-20H,1,3,7,9-10,12-14H2,2,4-6H3/b17-8-,18-11-/t19-,20+/m1/s1
|
|
| InChIKey |
CIJBIDDWTJGAAD-SPRGCWLUSA-N
|
|
| Synonyms |
Cubitene; (1e,5e,8s,10r)-1,5-dimethyl-8,10-di(prop-1-en-2-yl)cyclododeca-1,5-diene; 66723-19-1
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|
| CAS | NA | |
| PubChem CID | 101316901 | |
| 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: | 272.5 | ALogp: | 6.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.499 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.683 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.982 |
| 30% Bioavailability (F30%): | 0.163 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.071 | Plasma Protein Binding (PPB): | 98.09% |
| Volume Distribution (VD): | 2.571 | Fu: | 1.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.232 | CYP1A2-substrate: | 0.651 |
| CYP2C19-inhibitor: | 0.289 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.202 | CYP2C9-substrate: | 0.839 |
| CYP2D6-inhibitor: | 0.146 | CYP2D6-substrate: | 0.931 |
| CYP3A4-inhibitor: | 0.473 | CYP3A4-substrate: | 0.3 |
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ADMET: Excretion
| Clearance (CL): | 3.875 | Half-life (T1/2): | 0.685 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.766 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.136 |
| Eye Corrosion: | 0.942 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.034 |
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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 | ||
| ENC000555 |  |
0.473 | D0V2JK |  |
0.219 | ||
| ENC001066 |  |
0.473 | D0O1UZ |  |
0.219 | ||
| ENC002652 |  |
0.418 | D04GJN |  |
0.208 | ||
| ENC003731 |  |
0.409 | D02CNR |  |
0.202 | ||
| ENC003782 |  |
0.409 | D0I2SD |  |
0.196 | ||
| ENC003655 |  |
0.409 | D04SFH |  |
0.196 | ||
| ENC003799 |  |
0.409 | D07BSQ |  |
0.192 | ||
| ENC003698 |  |
0.402 | D0F1UL |  |
0.192 | ||
| ENC001981 |  |
0.397 | D02CJX |  |
0.183 | ||
| ENC003463 |  |
0.380 | D0WO8W |  |
0.182 | ||