NPs Basic Information
|
Name |
Acaciicolinol C
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(4S,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+/m0/s1
|
|
| InChIKey |
AXBLHUVXVNUQKB-AEGPPILISA-N
|
|
| Synonyms |
Acaciicolinol C
|
|
| CAS | NA | |
| PubChem CID | 139590762 | |
| 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: | 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: | -4.38 | MDCK Permeability: | 0.00002530 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.717 | Plasma Protein Binding (PPB): | 64.77% |
| Volume Distribution (VD): | 1.195 | Fu: | 44.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.508 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.798 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.677 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 5.735 | Half-life (T1/2): | 0.543 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.712 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.386 |
| Rat Oral Acute Toxicity: | 0.848 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.853 | Carcinogencity: | 0.915 |
| Eye Corrosion: | 0.748 | Eye Irritation: | 0.896 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC003901 |  |
1.000 | D0L2LS |  |
0.314 | ||
| ENC003900 |  |
0.627 | D0Z1XD |  |
0.282 | ||
| ENC003904 |  |
0.455 | D0Q6NZ |  |
0.267 | ||
| ENC003912 |  |
0.433 | D0H1QY |  |
0.262 | ||
| ENC003913 |  |
0.400 | D0R7JT |  |
0.260 | ||
| ENC004436 |  |
0.366 | D0K0EK |  |
0.259 | ||
| ENC004663 |  |
0.366 | D06XMU |  |
0.259 | ||
| ENC002905 |  |
0.366 | D0U3GL |  |
0.253 | ||
| ENC004718 |  |
0.342 | D0KR5B |  |
0.253 | ||
| ENC002907 |  |
0.342 | D02CNR |  |
0.250 | ||