NPs Basic Information
|
Name |
Helminthosporal acid
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(1R,4R,5S)-6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid
|
|
| SMILES |
CC1=C([C@H]2[C@H](CC[C@@]1(C2C(=O)O)C)C(C)C)C=O
|
|
| InChI |
InChI=1S/C15H22O3/c1-8(2)10-5-6-15(4)9(3)11(7-16)12(10)13(15)14(17)18/h7-8,10,12-13H,5-6H2,1-4H3,(H,17,18)/t10-,12-,13?,15+/m1/s1
|
|
| InChIKey |
HXNYRJOYXPCWDK-OWXLFPTMSA-N
|
|
| Synonyms |
Helminthosporal acid
|
|
| CAS | NA | |
| PubChem CID | 137955139 | |
| 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: | 250.33 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.055 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.804 | Plasma Protein Binding (PPB): | 90.90% |
| Volume Distribution (VD): | 0.462 | Fu: | 7.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.359 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.24 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.337 |
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ADMET: Excretion
| Clearance (CL): | 1.742 | Half-life (T1/2): | 0.766 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.117 |
| Drug-inuced Liver Injury (DILI): | 0.743 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.29 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.405 | Carcinogencity: | 0.443 |
| Eye Corrosion: | 0.912 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC005686 |  |
0.695 | D04CSZ |  |
0.267 | ||
| ENC001779 |  |
0.673 | D01CKY |  |
0.247 | ||
| ENC005680 |  |
0.641 | D04GJN |  |
0.237 | ||
| ENC005687 |  |
0.609 | D08BYK |  |
0.236 | ||
| ENC005678 |  |
0.588 | D0I2SD |  |
0.223 | ||
| ENC002278 |  |
0.541 | D04SFH |  |
0.223 | ||
| ENC005679 |  |
0.467 | D0K7LU |  |
0.215 | ||
| ENC005928 |  |
0.373 | D04ATM |  |
0.208 | ||
| ENC005682 |  |
0.373 | D02IIW |  |
0.207 | ||
| ENC005681 |  |
0.367 | D0G8BV |  |
0.207 | ||