NPs Basic Information
|
Name |
Acaciicolide B
|
| Molecular Formula | C15H22O5 | |
| IUPAC Name* |
(1R,6R)-8,9-dihydroxy-9-(hydroxymethyl)-2,2,6-trimethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-one
|
|
| SMILES |
C[C@]12C(=O)C=CC([C@]13CCC(C(C3)(O2)O)(CO)O)(C)C
|
|
| InChI |
InChI=1S/C15H22O5/c1-11(2)5-4-10(17)12(3)13(11)6-7-14(18,9-16)15(19,8-13)20-12/h4-5,16,18-19H,6-9H2,1-3H3/t12-,13+,14?,15?/m0/s1
|
|
| InChIKey |
WGPNDQAUYHDXQA-ZUJMUWTESA-N
|
|
| Synonyms |
Acaciicolide B
|
|
| CAS | NA | |
| PubChem CID | 139590758 | |
| 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: | 282.33 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.666 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.46 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.233 | 20% Bioavailability (F20%): | 0.462 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.946 | Plasma Protein Binding (PPB): | 65.91% |
| Volume Distribution (VD): | 1.122 | Fu: | 38.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.972 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.049 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.916 |
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ADMET: Excretion
| Clearance (CL): | 4.997 | Half-life (T1/2): | 0.561 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.652 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.213 |
| Rat Oral Acute Toxicity: | 0.782 | Maximum Recommended Daily Dose: | 0.809 |
| Skin Sensitization: | 0.482 | Carcinogencity: | 0.973 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.206 |
| Respiratory Toxicity: | 0.813 |
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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 | ||
| ENC003899 |  |
0.631 | D08PIQ |  |
0.248 | ||
| ENC003910 |  |
0.544 | D0IT2G |  |
0.243 | ||
| ENC004717 |  |
0.417 | D0CW1P |  |
0.243 | ||
| ENC004718 |  |
0.354 | D07DVK |  |
0.243 | ||
| ENC002907 |  |
0.354 | D02QJH |  |
0.241 | ||
| ENC002380 |  |
0.329 | D0D1SG |  |
0.240 | ||
| ENC002917 |  |
0.325 | D02JNM |  |
0.239 | ||
| ENC002539 |  |
0.314 | D0V9DZ |  |
0.235 | ||
| ENC005300 |  |
0.314 | D03IKT |  |
0.231 | ||
| ENC003409 |  |
0.309 | D0F1EX |  |
0.231 | ||