NPs Basic Information
|
Name |
Rhinomilisin B
|
| Molecular Formula | C15H23ClO6 | |
| IUPAC Name* |
(1S,2S,5R,6S)-6-[(E)-2-carboxy-3-hydroxyprop-1-enyl]-2-(chloromethyl)-2-hydroxy-5-propan-2-ylcyclohexane-1-carboxylic acid
|
|
| SMILES |
CC(C)[C@H]1CC[C@]([C@H]([C@@H]1/C=C(\CO)/C(=O)O)C(=O)O)(CCl)O
|
|
| InChI |
InChI=1S/C15H23ClO6/c1-8(2)10-3-4-15(22,7-16)12(14(20)21)11(10)5-9(6-17)13(18)19/h5,8,10-12,17,22H,3-4,6-7H2,1-2H3,(H,18,19)(H,20,21)/b9-5+/t10-,11-,12-,15-/m1/s1
|
|
| InChIKey |
XDRASELQBRTOKW-HXYHFMIISA-N
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|
| Synonyms |
Rhinomilisin B
|
|
| CAS | NA | |
| PubChem CID | 145720941 | |
| 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: | 334.79 | ALogp: | 1.4 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.435 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.987 | MDCK Permeability: | 0.00353781 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.443 |
| Human Intestinal Absorption (HIA): | 0.217 | 20% Bioavailability (F20%): | 0.463 |
| 30% Bioavailability (F30%): | 0.081 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.333 | Plasma Protein Binding (PPB): | 56.92% |
| Volume Distribution (VD): | 0.656 | Fu: | 38.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.343 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.085 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.064 |
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ADMET: Excretion
| Clearance (CL): | 4.5 | Half-life (T1/2): | 0.882 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.074 |
| Drug-inuced Liver Injury (DILI): | 0.823 | AMES Toxicity: | 0.22 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.601 | Carcinogencity: | 0.108 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC003589 |  |
0.800 | D0I0EG |  |
0.221 | ||
| ENC004921 |  |
0.548 | D02GIU |  |
0.212 | ||
| ENC002569 |  |
0.438 | D04CSZ |  |
0.211 | ||
| ENC004063 |  |
0.431 | D03KYG |  |
0.208 | ||
| ENC002578 |  |
0.388 | D0P2IW |  |
0.206 | ||
| ENC003998 |  |
0.378 | D07SJT |  |
0.203 | ||
| ENC003555 |  |
0.351 | D03CEF |  |
0.202 | ||
| ENC003999 |  |
0.333 | D0N5HJ |  |
0.200 | ||
| ENC005090 |  |
0.322 | D04BCW |  |
0.200 | ||
| ENC002278 |  |
0.316 | D06PSS |  |
0.198 | ||