NPs Basic Information
|
Name |
9,15-Dihydroxy-2,6-humuladiene-5,10-dione
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
10-hydroxy-3-(hydroxymethyl)-8,11,11-trimethylcycloundeca-3,7-diene-1,6-dione
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|
| SMILES |
CC1=CC(=O)CC(CO)=CCC(C)(C)C(=O)C(O)C1
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|
| InChI |
InChI=1S/C15H22O4/c1-10-6-12(17)8-11(9-16)4-5-15(2,3)14(19)13(18)7-10/h4,6,13,16,18H,5,7-9H2,1-3H3/b10-6+,11-4-/t13-/m0/s1
|
|
| InChIKey |
PZFKXSCUORIDQC-INIYNAJVSA-N
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|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 266.34 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.713 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.636 | MDCK Permeability: | 0.00003270 |
| Pgp-inhibitor: | 0.95 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.62 | Plasma Protein Binding (PPB): | 63.77% |
| Volume Distribution (VD): | 0.618 | Fu: | 56.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.318 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.382 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.45 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.28 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 6.075 | Half-life (T1/2): | 0.606 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.101 | AMES Toxicity: | 0.299 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.22 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.92 | Eye Irritation: | 0.892 |
| Respiratory Toxicity: | 0.312 |
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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 | ||
| ENC005789 |  |
0.565 | D0I5DS |  |
0.242 | ||
| ENC005031 |  |
0.479 | D0G8BV |  |
0.239 | ||
| ENC003909 |  |
0.380 | D0F1EX |  |
0.238 | ||
| ENC003911 |  |
0.380 | D0K7LU |  |
0.238 | ||
| ENC003903 |  |
0.324 | D0IL7L |  |
0.235 | ||
| ENC003908 |  |
0.324 | D0IX6I |  |
0.235 | ||
| ENC003907 |  |
0.324 | D0D2VS |  |
0.233 | ||
| ENC003913 |  |
0.316 | D02CNR |  |
0.233 | ||
| ENC002941 |  |
0.311 | D0G6AB |  |
0.231 | ||
| ENC002919 |  |
0.311 | D08PIQ |  |
0.230 | ||