NPs Basic Information
|
Name |
Colletomellein A
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
(3S)-6,8-dihydroxy-3-(3-hydroxypentyl)-5,7-dimethyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CCC(CC[C@H]1CC2=C(C(=C(C(=C2C(=O)O1)O)C)O)C)O
|
|
| InChI |
InChI=1S/C16H22O5/c1-4-10(17)5-6-11-7-12-8(2)14(18)9(3)15(19)13(12)16(20)21-11/h10-11,17-19H,4-7H2,1-3H3/t10?,11-/m0/s1
|
|
| InChIKey |
ZYFJMOYLJGSVMD-DTIOYNMSSA-N
|
|
| Synonyms |
Colletomellein A
|
|
| CAS | NA | |
| PubChem CID | 139587417 | |
| 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: | 294.34 | ALogp: | 3.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.743 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.854 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.778 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.23 | Plasma Protein Binding (PPB): | 95.72% |
| Volume Distribution (VD): | 0.538 | Fu: | 3.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.389 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.457 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.753 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.233 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 15.708 | Half-life (T1/2): | 0.719 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.264 |
| Drug-inuced Liver Injury (DILI): | 0.062 | AMES Toxicity: | 0.095 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.909 |
| Skin Sensitization: | 0.821 | Carcinogencity: | 0.498 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.296 |
| Respiratory Toxicity: | 0.68 |
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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 | ||
| ENC003669 |  |
0.778 | D07AHW |  |
0.243 | ||
| ENC003029 |  |
0.500 | D0WY9N |  |
0.241 | ||
| ENC002233 |  |
0.493 | D06XZW |  |
0.235 | ||
| ENC003148 |  |
0.417 | D04FBR |  |
0.222 | ||
| ENC003016 |  |
0.388 | D07MGA |  |
0.219 | ||
| ENC002497 |  |
0.380 | D0L5FY |  |
0.200 | ||
| ENC002496 |  |
0.380 | D03DJL |  |
0.200 | ||
| ENC005906 |  |
0.380 | D01WUA |  |
0.195 | ||
| ENC003354 |  |
0.371 | D0YH0N |  |
0.191 | ||
| ENC005913 |  |
0.371 | D0O1UZ |  |
0.190 | ||