NPs Basic Information
|
Name |
11-Hydroxy-15-drimeneoic acid
|
| Molecular Formula | C21H30O2 | |
| IUPAC Name* |
4,8,14,15,15-pentamethyl-12-oxotetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6-carbaldehyde
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|
| SMILES |
CC1=C2C(C=O)CC2(C)C2CC3C(=O)CC(C)C2(CC1)C3(C)C
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|
| InChI |
InChI=1S/C21H30O2/c1-12-6-7-21-13(2)8-16(23)15(19(21,3)4)9-17(21)20(5)10-14(11-22)18(12)20/h11,13-15,17H,6-10H2,1-5H3/t13-,14-,15-,17+,20+,21?/m0/s1
|
|
| InChIKey |
BUMFYWHHXGKOFK-JIZBXGKYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 314.47 | ALogp: | 4.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.501 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.89 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.271 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.063 |
| 30% Bioavailability (F30%): | 0.389 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.965 | Plasma Protein Binding (PPB): | 75.52% |
| Volume Distribution (VD): | 2.783 | Fu: | 10.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.389 |
| CYP2C19-inhibitor: | 0.083 | CYP2C19-substrate: | 0.87 |
| CYP2C9-inhibitor: | 0.157 | CYP2C9-substrate: | 0.406 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.412 |
| CYP3A4-inhibitor: | 0.732 | CYP3A4-substrate: | 0.406 |
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ADMET: Excretion
| Clearance (CL): | 17.618 | Half-life (T1/2): | 0.053 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.081 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.38 | Maximum Recommended Daily Dose: | 0.529 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.386 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.325 |
| Respiratory Toxicity: | 0.893 |
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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 | ||
| ENC005921 |  |
0.779 | D04SFH |  |
0.275 | ||
| ENC002886 |  |
0.681 | D0I2SD |  |
0.275 | ||
| ENC004412 |  |
0.532 | D0D2TN |  |
0.274 | ||
| ENC004409 |  |
0.494 | D04GJN |  |
0.262 | ||
| ENC004042 |  |
0.494 | D0G8BV |  |
0.260 | ||
| ENC006062 |  |
0.488 | D0I5DS |  |
0.250 | ||
| ENC004707 |  |
0.407 | D0W2EK |  |
0.248 | ||
| ENC002989 |  |
0.321 | D0Y2YP |  |
0.248 | ||
| ENC002346 |  |
0.321 | D0H1QY |  |
0.247 | ||
| ENC004227 |  |
0.308 | D0Q6NZ |  |
0.243 | ||