NPs Basic Information
|
Name |
Acaciicolide C
|
| Molecular Formula | C15H24O5 | |
| IUPAC Name* |
(1R,6R)-8,9-dihydroxy-9-(hydroxymethyl)-2,2,6-trimethyl-7-oxatricyclo[6.3.1.01,6]dodecan-5-one
|
|
| SMILES |
C[C@]12C(=O)CCC([C@]13CCC(C(C3)(O2)O)(CO)O)(C)C
|
|
| InChI |
InChI=1S/C15H24O5/c1-11(2)5-4-10(17)12(3)13(11)6-7-14(18,9-16)15(19,8-13)20-12/h16,18-19H,4-9H2,1-3H3/t12-,13+,14?,15?/m0/s1
|
|
| InChIKey |
SUNJLQQYZDLSRI-ZUJMUWTESA-N
|
|
| Synonyms |
Acaciicolide C
|
|
| CAS | NA | |
| PubChem CID | 139590759 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 284.35 | ALogp: | 0.5 |
| 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: | 0.672 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.395 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.217 | 20% Bioavailability (F20%): | 0.745 |
| 30% Bioavailability (F30%): | 0.074 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.932 | Plasma Protein Binding (PPB): | 59.51% |
| Volume Distribution (VD): | 0.962 | Fu: | 45.46% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.857 |
| CYP2C9-inhibitor: | 0.056 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.84 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.141 | Half-life (T1/2): | 0.667 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.486 |
| Drug-inuced Liver Injury (DILI): | 0.214 | AMES Toxicity: | 0.801 |
| Rat Oral Acute Toxicity: | 0.169 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.911 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.317 |
| Respiratory Toxicity: | 0.268 |
——————————————————————————————————————————
*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 | ||
| ENC003898 |  |
0.631 | D0L2LS |  |
0.255 | ||
| ENC002907 |  |
0.551 | D0Z1XD |  |
0.253 | ||
| ENC004718 |  |
0.551 | D0R7JT |  |
0.248 | ||
| ENC002905 |  |
0.417 | D0H1QY |  |
0.242 | ||
| ENC002917 |  |
0.417 | D0KR5B |  |
0.240 | ||
| ENC004436 |  |
0.417 | D0U3GL |  |
0.239 | ||
| ENC003900 |  |
0.384 | D04VIS |  |
0.235 | ||
| ENC003910 |  |
0.382 | D0Y2YP |  |
0.234 | ||
| ENC003912 |  |
0.365 | D0IX6I |  |
0.228 | ||
| ENC003902 |  |
0.329 | D0D1SG |  |
0.228 | ||