NPs Basic Information
|
Name |
(1R,4R,5S)-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
(1R,4R,5S)-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
|
|
| SMILES |
CC1=C([C@H]2[C@H](CC[C@@]1(C2CO)C)C(C)C)C=O
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|
| InChI |
InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3/t11-,13?,14-,15+/m1/s1
|
|
| InChIKey |
JNDNSKMAFGPBFU-JZIBPQBNSA-N
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|
| Synonyms |
Helminthosporol
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|
| CAS | NA | |
| PubChem CID | 6326281 | |
| 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: | 236.35 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.76 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.429 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.692 | Plasma Protein Binding (PPB): | 90.44% |
| Volume Distribution (VD): | 1.093 | Fu: | 7.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.287 | CYP1A2-substrate: | 0.5 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.903 |
| CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.388 | CYP3A4-substrate: | 0.698 |
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ADMET: Excretion
| Clearance (CL): | 6.288 | Half-life (T1/2): | 0.492 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.089 |
| Drug-inuced Liver Injury (DILI): | 0.104 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.421 | Maximum Recommended Daily Dose: | 0.092 |
| Skin Sensitization: | 0.395 | Carcinogencity: | 0.565 |
| Eye Corrosion: | 0.817 | Eye Irritation: | 0.86 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
| ENC003555 |  |
0.673 | D04CSZ |  |
0.276 | ||
| ENC002278 |  |
0.673 | D0K5WS |  |
0.206 | ||
| ENC005686 |  |
0.607 | D0K7LU |  |
0.205 | ||
| ENC005687 |  |
0.578 | D04GJN |  |
0.202 | ||
| ENC005680 |  |
0.561 | D01CKY |  |
0.200 | ||
| ENC005678 |  |
0.536 | D0R2KF |  |
0.200 | ||
| ENC003488 |  |
0.452 | D08SVH |  |
0.198 | ||
| ENC005679 |  |
0.403 | D0G8BV |  |
0.198 | ||
| ENC005681 |  |
0.387 | D0W6DG |  |
0.198 | ||
| ENC005928 |  |
0.385 | D0Y7LD |  |
0.196 | ||