NPs Basic Information
|
Name |
Montagnuphilone C
|
| Molecular Formula | C21H24O10 | |
| IUPAC Name* |
3-[(3S,6S,7S)-6-(2,4-dihydroxy-6-methylbenzoyl)oxy-3,7-dihydroxy-7-methyl-8-oxo-1,4,5,6-tetrahydroisochromen-3-yl]propanoic acid
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|
| SMILES |
CC1=CC(=CC(=C1C(=O)O[C@H]2CC3=C(CO[C@](C3)(CCC(=O)O)O)C(=O)[C@@]2(C)O)O)O
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|
| InChI |
InChI=1S/C21H24O10/c1-10-5-12(22)7-14(23)17(10)19(27)31-15-6-11-8-21(29,4-3-16(24)25)30-9-13(11)18(26)20(15,2)28/h5,7,15,22-23,28-29H,3-4,6,8-9H2,1-2H3,(H,24,25)/t15-,20-,21-/m0/s1
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|
| InChIKey |
UGUYPVZDRVCYAD-JHVJFLLYSA-N
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| Synonyms |
Montagnuphilone C
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|
| CAS | NA | |
| PubChem CID | 139589652 | |
| 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: | 436.4 | ALogp: | 0.4 |
| HBD: | 5 | HBA: | 10 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 171.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.424 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.81 | MDCK Permeability: | 0.00012466 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.052 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.123 | Plasma Protein Binding (PPB): | 85.01% |
| Volume Distribution (VD): | 0.316 | Fu: | 27.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.127 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.364 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.252 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 11.904 | Half-life (T1/2): | 0.658 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.916 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.216 | Maximum Recommended Daily Dose: | 0.539 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.883 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.049 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
 |
D08NQZ |  |
0.256 | ||||
|
D0R6RC |  |
0.252 | ||||
|
D02GAC |  |
0.250 | ||||
|
D05AFR |  |
0.248 | ||||
|
D04VEJ |  |
0.245 | ||||
|
D0J2NK |  |
0.243 | ||||
|
D07MGA |  |
0.241 | ||||
|
D0WY9N |  |
0.230 | ||||
|
D03CEF |  |
0.227 | ||||
|
D08LTU |  |
0.223 | ||||