NPs Basic Information
|
Name |
Cylindrocarpone A
|
| Molecular Formula | C14H12O6 | |
| IUPAC Name* |
4,6,12-trihydroxy-8-methoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
|
|
| SMILES |
CC1=CC(=C2C3=C(C(OC2=O)O)C(=CC(=C13)OC)O)O
|
|
| InChI |
InChI=1S/C14H12O6/c1-5-3-6(15)10-12-9(5)8(19-2)4-7(16)11(12)14(18)20-13(10)17/h3-4,14-16,18H,1-2H3
|
|
| InChIKey |
RKOBCXJZRNWWNP-UHFFFAOYSA-N
|
|
| Synonyms |
Cylindrocarpone A
|
|
| CAS | NA | |
| PubChem CID | 146684367 | |
| 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: | 276.24 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.692 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.144 | MDCK Permeability: | 0.00000445 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.55 |
| Human Intestinal Absorption (HIA): | 0.314 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.349 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.114 | Plasma Protein Binding (PPB): | 92.20% |
| Volume Distribution (VD): | 0.855 | Fu: | 9.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.743 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.07 | CYP2C19-substrate: | 0.31 |
| CYP2C9-inhibitor: | 0.235 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.445 | CYP2D6-substrate: | 0.242 |
| CYP3A4-inhibitor: | 0.155 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 6.466 | Half-life (T1/2): | 0.78 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.816 | AMES Toxicity: | 0.741 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.914 |
| Skin Sensitization: | 0.375 | Carcinogencity: | 0.109 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.441 |
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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 | ||
| ENC004201 |  |
0.692 | D07MGA |  |
0.386 | ||
| ENC004202 |  |
0.597 | D06GCK |  |
0.309 | ||
| ENC005319 |  |
0.449 | D0AZ8C |  |
0.288 | ||
| ENC002029 |  |
0.449 | D04AIT |  |
0.273 | ||
| ENC005649 |  |
0.442 | D0K8KX |  |
0.267 | ||
| ENC002516 |  |
0.442 | D0L1JW |  |
0.264 | ||
| ENC005647 |  |
0.442 | D04TDQ |  |
0.252 | ||
| ENC003504 |  |
0.434 | D0I9HF |  |
0.246 | ||
| ENC004924 |  |
0.409 | D0G4KG |  |
0.244 | ||
| ENC001631 |  |
0.407 | D0C1SF |  |
0.240 | ||