NPs Basic Information
|
Name |
Cylindrocarpone B
|
| Molecular Formula | C14H12O7 | |
| IUPAC Name* |
4,6,11,12-tetrahydroxy-8-methoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
|
|
| SMILES |
CC1=C(C(=C2C3=C(C(OC2=O)O)C(=CC(=C13)OC)O)O)O
|
|
| InChI |
InChI=1S/C14H12O7/c1-4-7-6(20-2)3-5(15)8-9(7)10(12(17)11(4)16)14(19)21-13(8)18/h3,13,15-18H,1-2H3
|
|
| InChIKey |
RMKIYSBIGZPJDJ-UHFFFAOYSA-N
|
|
| Synonyms |
Cylindrocarpone B
|
|
| CAS | NA | |
| PubChem CID | 146684368 | |
| 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: | 292.24 | ALogp: | 1.9 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.495 | MDCK Permeability: | 0.00000416 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.506 |
| Human Intestinal Absorption (HIA): | 0.509 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.296 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.019 | Plasma Protein Binding (PPB): | 94.49% |
| Volume Distribution (VD): | 0.93 | Fu: | 10.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.361 | CYP1A2-substrate: | 0.853 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.193 |
| CYP2C9-inhibitor: | 0.135 | CYP2C9-substrate: | 0.685 |
| CYP2D6-inhibitor: | 0.16 | CYP2D6-substrate: | 0.18 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.081 |
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ADMET: Excretion
| Clearance (CL): | 6.123 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.034 |
| Drug-inuced Liver Injury (DILI): | 0.913 | AMES Toxicity: | 0.691 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.823 |
| Skin Sensitization: | 0.628 | Carcinogencity: | 0.096 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.173 |
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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 | ||
| ENC004200 |  |
0.692 | D07MGA |  |
0.330 | ||
| ENC004202 |  |
0.580 | D06GCK |  |
0.302 | ||
| ENC004924 |  |
0.557 | D0K8KX |  |
0.275 | ||
| ENC003702 |  |
0.463 | D0AZ8C |  |
0.273 | ||
| ENC002003 |  |
0.418 | D01XWG |  |
0.262 | ||
| ENC005911 |  |
0.403 | D07VLY |  |
0.256 | ||
| ENC005912 |  |
0.403 | D0C9XJ |  |
0.256 | ||
| ENC004367 |  |
0.403 | D04AIT |  |
0.253 | ||
| ENC002107 |  |
0.402 | D04TDQ |  |
0.248 | ||
| ENC004991 |  |
0.400 | D0WY9N |  |
0.241 | ||