NPs Basic Information
|
Name |
ponchonin D
|
| Molecular Formula | C18H19ClO5 | |
| IUPAC Name* |
15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
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|
| SMILES |
CC1CC=CCCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3+,8-6+/t11-/m1/s1
|
|
| InChIKey |
FJVQHTGEXYKKBS-CJRGTMQESA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 350.8 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.535 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.655 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.607 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.416 | Plasma Protein Binding (PPB): | 97.93% |
| Volume Distribution (VD): | 0.553 | Fu: | 1.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.8 | CYP1A2-substrate: | 0.145 |
| CYP2C19-inhibitor: | 0.203 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.768 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.835 | CYP2D6-substrate: | 0.183 |
| CYP3A4-inhibitor: | 0.428 | CYP3A4-substrate: | 0.12 |
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ADMET: Excretion
| Clearance (CL): | 14.674 | Half-life (T1/2): | 0.903 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.839 | AMES Toxicity: | 0.194 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.107 |
| Skin Sensitization: | 0.583 | Carcinogencity: | 0.753 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.487 |
| Respiratory Toxicity: | 0.893 |
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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 | ||
| ENC001777 |  |
0.588 | D07MGA |  |
0.283 | ||
| ENC002927 |  |
0.539 | D0R6BI |  |
0.263 | ||
| ENC002045 |  |
0.514 | D0H6QU |  |
0.230 | ||
| ENC002592 |  |
0.511 | D0C1SF |  |
0.224 | ||
| ENC005418 |  |
0.465 | D06ZEE |  |
0.217 | ||
| ENC002184 |  |
0.435 | D04AIT |  |
0.216 | ||
| ENC001570 |  |
0.429 | D0K8KX |  |
0.212 | ||
| ENC005643 |  |
0.425 | D0J4IX |  |
0.208 | ||
| ENC005417 |  |
0.425 | D01XDL |  |
0.206 | ||
| ENC005419 |  |
0.425 | D00YZD |  |
0.202 | ||