NPs Basic Information
|
Name |
Annulohpoxylotol A
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
7,10,11-trimethyl-3,5-dioxatetracyclo[8.4.0.01,4.02,6]tetradecane-4,14-diol
|
|
| SMILES |
CC1COC2(O)C1CC1(C)C(C)CCC(O)C13OC23
|
|
| InChI |
InChI=1S/C15H24O4/c1-8-7-18-15(17)10(8)6-13(3)9(2)4-5-11(16)14(13)12(15)19-14/h8-12,16-17H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,13-,14+,15+/m1/s1
|
|
| InChIKey |
ODCVWZJOJNTJHC-IANCMUPHSA-N
|
|
| 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: | 268.35 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00003870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.972 | Plasma Protein Binding (PPB): | 81.14% |
| Volume Distribution (VD): | 1.727 | Fu: | 13.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.656 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.857 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.086 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.797 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 10.043 | Half-life (T1/2): | 0.126 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.175 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.298 |
| Rat Oral Acute Toxicity: | 0.689 | Maximum Recommended Daily Dose: | 0.383 |
| Skin Sensitization: | 0.744 | Carcinogencity: | 0.432 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.913 |
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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 | ||
| ENC005946 |  |
0.726 | D0N6FH |  |
0.317 | ||
| ENC002356 |  |
0.346 | D0S3WH |  |
0.286 | ||
| ENC004784 |  |
0.342 | D03XOC |  |
0.280 | ||
| ENC003103 |  |
0.338 | D0Y5ZA |  |
0.267 | ||
| ENC001172 |  |
0.338 | D0L2LS |  |
0.258 | ||
| ENC002638 |  |
0.325 | D0CW1P |  |
0.257 | ||
| ENC004785 |  |
0.316 | D0FL5V |  |
0.257 | ||
| ENC002355 |  |
0.316 | D03HYX |  |
0.257 | ||
| ENC001198 |  |
0.315 | D07DVK |  |
0.257 | ||
| ENC004545 |  |
0.308 | D0IT2G |  |
0.257 | ||