NPs Basic Information
|
Name |
Acaciicolinol E
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(2S,3S,6S)-2,3-dihydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carbaldehyde
|
|
| SMILES |
CC1(C[C@@H]([C@H](C(=C)[C@]12CCC(=CC2)C=O)O)O)C
|
|
| InChI |
InChI=1S/C15H22O3/c1-10-13(18)12(17)8-14(2,3)15(10)6-4-11(9-16)5-7-15/h4,9,12-13,17-18H,1,5-8H2,2-3H3/t12-,13-,15-/m0/s1
|
|
| InChIKey |
BAMRASWZSGKHNY-YDHLFZDLSA-N
|
|
| Synonyms |
Acaciicolinol E
|
|
| CAS | NA | |
| PubChem CID | 139590764 | |
| 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: | 1.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.555 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.564 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.311 | Plasma Protein Binding (PPB): | 50.06% |
| Volume Distribution (VD): | 1.241 | Fu: | 62.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.484 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.768 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.555 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.233 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 6.687 | Half-life (T1/2): | 0.223 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.567 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.454 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.911 |
| Skin Sensitization: | 0.1 | Carcinogencity: | 0.832 |
| Eye Corrosion: | 0.054 | Eye Irritation: | 0.195 |
| Respiratory Toxicity: | 0.96 |
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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 | ||
| ENC003905 |  |
0.684 | D04VIS |  |
0.261 | ||
| ENC003901 |  |
0.455 | D0K0EK |  |
0.244 | ||
| ENC003902 |  |
0.455 | D0L2LS |  |
0.242 | ||
| ENC003903 |  |
0.433 | D0A2AJ |  |
0.241 | ||
| ENC003900 |  |
0.412 | D0KR5B |  |
0.240 | ||
| ENC003906 |  |
0.371 | D0D1SG |  |
0.240 | ||
| ENC003907 |  |
0.352 | D0I1LH |  |
0.237 | ||
| ENC003908 |  |
0.352 | D04SFH |  |
0.234 | ||
| ENC000588 |  |
0.348 | D06XMU |  |
0.230 | ||
| ENC003911 |  |
0.333 | D0D2VS |  |
0.225 | ||