NPs Basic Information
|
Name |
Acaciicolinol B
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(4R,5R,6S)-4,5-dihydroxy-1,1,5-trimethylspiro[5.5]undec-9-ene-9-carbaldehyde
|
|
| SMILES |
C[C@@]1([C@@H](CCC([C@@]12CCC(=CC2)C=O)(C)C)O)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,12,17-18H,5-9H2,1-3H3/t12-,14+,15-/m1/s1
|
|
| InChIKey |
AXBLHUVXVNUQKB-VHDGCEQUSA-N
|
|
| Synonyms |
Acaciicolinol B; CHEMBL4440662
|
|
| CAS | NA | |
| PubChem CID | 139590761 | |
| ChEMBL ID | CHEMBL4440662 |
*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: | 252.35 | ALogp: | 1.7 |
| 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: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.411 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.672 | Plasma Protein Binding (PPB): | 67.27% |
| Volume Distribution (VD): | 1.178 | Fu: | 39.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.506 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.805 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.448 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 5.312 | Half-life (T1/2): | 0.517 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.699 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.792 |
| Rat Oral Acute Toxicity: | 0.704 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.885 | Carcinogencity: | 0.553 |
| Eye Corrosion: | 0.512 | Eye Irritation: | 0.943 |
| Respiratory Toxicity: | 0.963 |
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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 | ||
 |
D0L2LS |  |
0.314 | ||||
|
D0Z1XD |  |
0.282 | ||||
|
D0Q6NZ |  |
0.267 | ||||
|
D0H1QY |  |
0.262 | ||||
|
D0R7JT |  |
0.260 | ||||
|
D0K0EK |  |
0.259 | ||||
|
D06XMU |  |
0.259 | ||||
|
D0U3GL |  |
0.253 | ||||
|
D0KR5B |  |
0.253 | ||||
|
D02CNR |  |
0.250 | ||||