NPs Basic Information
|
Name |
Colletomellein B
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
(3S)-6,8-dihydroxy-3-(4-hydroxypentyl)-5,7-dimethyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1=C2C[C@@H](OC(=O)C2=C(C(=C1O)C)O)CCCC(C)O
|
|
| InChI |
InChI=1S/C16H22O5/c1-8(17)5-4-6-11-7-12-9(2)14(18)10(3)15(19)13(12)16(20)21-11/h8,11,17-19H,4-7H2,1-3H3/t8?,11-/m0/s1
|
|
| InChIKey |
OHHXALPTLPRFKQ-LYNSQETBSA-N
|
|
| Synonyms |
Colletomellein B
|
|
| CAS | NA | |
| PubChem CID | 139585802 | |
| 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: | 3.3 |
| 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: | -4.908 | MDCK Permeability: | 0.00001540 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.145 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.218 | Plasma Protein Binding (PPB): | 96.29% |
| Volume Distribution (VD): | 0.534 | Fu: | 3.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.24 | CYP1A2-substrate: | 0.582 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.334 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.212 | CYP2D6-substrate: | 0.288 |
| CYP3A4-inhibitor: | 0.104 | CYP3A4-substrate: | 0.183 |
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ADMET: Excretion
| Clearance (CL): | 14.598 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.296 |
| Drug-inuced Liver Injury (DILI): | 0.179 | AMES Toxicity: | 0.087 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.659 |
| Skin Sensitization: | 0.742 | Carcinogencity: | 0.456 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.376 |
| Respiratory Toxicity: | 0.534 |
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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 | ||
| ENC003743 |  |
0.778 | D07AHW |  |
0.243 | ||
| ENC003029 |  |
0.500 | D06XZW |  |
0.235 | ||
| ENC002573 |  |
0.493 | D0WY9N |  |
0.231 | ||
| ENC002233 |  |
0.493 | D04FBR |  |
0.222 | ||
| ENC003148 |  |
0.417 | D07MGA |  |
0.219 | ||
| ENC005793 |  |
0.414 | D0L5FY |  |
0.200 | ||
| ENC002496 |  |
0.400 | D0O6KE |  |
0.198 | ||
| ENC002497 |  |
0.400 | D00FSV |  |
0.195 | ||
| ENC005906 |  |
0.400 | D0YH0N |  |
0.191 | ||
| ENC003016 |  |
0.388 | D0O1UZ |  |
0.190 | ||