NPs Basic Information
|
Name |
Leptosphin C
|
| Molecular Formula | C20H28O2 | |
| IUPAC Name* |
(1S,2S,6R,9S,10S,14S)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-5,12-dione
|
|
| SMILES |
C[C@H]1C=CC(=O)[C@]2([C@@]13C[C@]4(CC(=O)C([C@H]4[C@@H]3CC2)(C)C)C)C
|
|
| InChI |
InChI=1S/C20H28O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)15(22)10-18(16,4)11-20(12,13)19/h6-7,12-13,16H,8-11H2,1-5H3/t12-,13-,16+,18+,19-,20-/m0/s1
|
|
| InChIKey |
AIOQIQOTKKEQMI-UPTYXGFUSA-N
|
|
| Synonyms |
Leptosphin C
|
|
| CAS | NA | |
| PubChem CID | 146683428 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 300.4 | ALogp: | 3.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.646 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.966 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.473 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.806 |
| 30% Bioavailability (F30%): | 0.884 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 70.44% |
| Volume Distribution (VD): | 0.769 | Fu: | 24.50% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.761 |
| CYP2C19-inhibitor: | 0.747 | CYP2C19-substrate: | 0.935 |
| CYP2C9-inhibitor: | 0.459 | CYP2C9-substrate: | 0.479 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.412 |
| CYP3A4-inhibitor: | 0.9 | CYP3A4-substrate: | 0.576 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.568 | Half-life (T1/2): | 0.66 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.349 |
| Drug-inuced Liver Injury (DILI): | 0.113 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.664 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.12 | Carcinogencity: | 0.919 |
| Eye Corrosion: | 0.443 | Eye Irritation: | 0.172 |
| Respiratory Toxicity: | 0.973 |
——————————————————————————————————————————
*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 | ||
| ENC002545 |  |
0.706 | D0P0HT |  |
0.297 | ||
| ENC002546 |  |
0.686 | D0H1QY |  |
0.294 | ||
| ENC005300 |  |
0.630 | D0D2VS |  |
0.290 | ||
| ENC002539 |  |
0.630 | D0D2TN |  |
0.282 | ||
| ENC002547 |  |
0.532 | D0F1UL |  |
0.281 | ||
| ENC003581 |  |
0.412 | D0L2LS |  |
0.278 | ||
| ENC003804 |  |
0.407 | D0IL7L |  |
0.275 | ||
| ENC002099 |  |
0.356 | D0C7JF |  |
0.274 | ||
| ENC004412 |  |
0.326 | D0I2SD |  |
0.270 | ||
| ENC003565 |  |
0.323 | D04GJN |  |
0.270 | ||