NPs Basic Information
|
Name |
Conocenol B
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol
|
|
| SMILES |
C[C@H]1[C@H](C[C@@H](C(=C2[C@H]1CC(C2)(C)C)CO)CO)O
|
|
| InChI |
InChI=1S/C15H26O3/c1-9-11-5-15(2,3)6-12(11)13(8-17)10(7-16)4-14(9)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10-,11+,14+/m1/s1
|
|
| InChIKey |
GPDUBFUNTPFFDM-PUHVVEEASA-N
|
|
| Synonyms |
Conocenol B
|
|
| CAS | NA | |
| PubChem CID | 23643843 | |
| 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: | 254.36 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.927 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.099 | Plasma Protein Binding (PPB): | 45.38% |
| Volume Distribution (VD): | 0.859 | Fu: | 59.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.601 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.305 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.259 |
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ADMET: Excretion
| Clearance (CL): | 9.885 | Half-life (T1/2): | 0.752 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.165 |
| Drug-inuced Liver Injury (DILI): | 0.473 | AMES Toxicity: | 0.167 |
| Rat Oral Acute Toxicity: | 0.447 | Maximum Recommended Daily Dose: | 0.814 |
| Skin Sensitization: | 0.456 | Carcinogencity: | 0.841 |
| Eye Corrosion: | 0.094 | Eye Irritation: | 0.45 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC004070 |  |
0.426 | D08PIQ |  |
0.260 | ||
| ENC005663 |  |
0.408 | D0F1EX |  |
0.255 | ||
| ENC003906 |  |
0.315 | D03IKT |  |
0.255 | ||
| ENC003658 |  |
0.307 | D07DVK |  |
0.242 | ||
| ENC003599 |  |
0.307 | D0IT2G |  |
0.242 | ||
| ENC002145 |  |
0.297 | D0CW1P |  |
0.242 | ||
| ENC002058 |  |
0.292 | D0V9DZ |  |
0.235 | ||
| ENC004784 |  |
0.291 | D0CZ1Q |  |
0.235 | ||
| ENC004783 |  |
0.282 | D0C8HR |  |
0.233 | ||
| ENC003908 |  |
0.280 | D00GOS |  |
0.230 | ||