NPs Basic Information
|
Name |
Colletotrichine A
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(1R,2S,4S,5S)-1,5-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one
|
|
| SMILES |
C[C@@H]1C(=O)[C@H]([C@]2(CCC(=C)[C@@]1(C2)O)O)C=C(C)C
|
|
| InChI |
InChI=1S/C15H22O3/c1-9(2)7-12-13(16)11(4)15(18)8-14(12,17)6-5-10(15)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12-,14-,15-/m1/s1
|
|
| InChIKey |
XMSUMOLPNNGWLR-QHSBEEBCSA-N
|
|
| Synonyms |
Colletotrichine A
|
|
| CAS | NA | |
| PubChem CID | 139591684 | |
| 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: | 250.33 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.703 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.447 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.854 | Plasma Protein Binding (PPB): | 63.11% |
| Volume Distribution (VD): | 1.487 | Fu: | 30.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.7 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.147 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.154 | CYP3A4-substrate: | 0.535 |
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ADMET: Excretion
| Clearance (CL): | 6.225 | Half-life (T1/2): | 0.09 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.598 |
| Drug-inuced Liver Injury (DILI): | 0.073 | AMES Toxicity: | 0.534 |
| Rat Oral Acute Toxicity: | 0.627 | Maximum Recommended Daily Dose: | 0.718 |
| Skin Sensitization: | 0.233 | Carcinogencity: | 0.881 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.305 |
| Respiratory Toxicity: | 0.652 |
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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 | ||
| ENC005054 |  |
0.307 | D0G6AB |  |
0.225 | ||
| ENC005055 |  |
0.289 | D0I2SD |  |
0.223 | ||
| ENC005057 |  |
0.289 | D0W6DG |  |
0.221 | ||
| ENC005056 |  |
0.273 | D0P0HT |  |
0.214 | ||
| ENC002288 |  |
0.273 | D04VIS |  |
0.211 | ||
| ENC004208 |  |
0.270 | D04GJN |  |
0.211 | ||
| ENC003907 |  |
0.267 | D04SFH |  |
0.211 | ||
| ENC001082 |  |
0.267 | D0H1QY |  |
0.206 | ||
| ENC003908 |  |
0.267 | D0L2LS |  |
0.204 | ||
| ENC003909 |  |
0.267 | D0Q6NZ |  |
0.202 | ||