NPs Basic Information
|
Name |
pinophicin A
|
| Molecular Formula | C20H28O4 | |
| IUPAC Name* |
5-hydroxy-3,14-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(11),12-diene-8-carboxylicacid
|
|
| SMILES |
CC(C)C1=C2CCC(C(=O)O)C3=C(CC2(C)CC1)C(C)C(O)C3=O
|
|
| InChI |
InChI=1S/C20H28O4/c1-10(2)12-7-8-20(4)9-14-11(3)17(21)18(22)16(14)13(19(23)24)5-6-15(12)20/h10-11,13,17,21H,5-9H2,1-4H3,(H,23,24)/t11-,13+,17-,20-/m0/s1
|
|
| InChIKey |
QEXHNWJNYGYTKI-UYVAFLIISA-N
|
|
| Synonyms |
NA
|
|
| 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: | 332.44 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.742 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.152 | MDCK Permeability: | 0.00003220 |
| Pgp-inhibitor: | 0.031 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.534 | Plasma Protein Binding (PPB): | 97.13% |
| Volume Distribution (VD): | 0.619 | Fu: | 1.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.754 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.882 |
| CYP2C9-inhibitor: | 0.084 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.273 |
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ADMET: Excretion
| Clearance (CL): | 1.435 | Half-life (T1/2): | 0.246 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.217 |
| Drug-inuced Liver Injury (DILI): | 0.759 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.495 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.034 | Carcinogencity: | 0.153 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.357 |
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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 | ||
| ENC002032 |  |
0.416 | D01CKY |  |
0.291 | ||
| ENC004252 |  |
0.344 | D04ATM |  |
0.279 | ||
| ENC003168 |  |
0.308 | D04SFH |  |
0.257 | ||
| ENC004664 |  |
0.291 | D0IX6I |  |
0.250 | ||
| ENC005116 |  |
0.291 | D0F2AK |  |
0.248 | ||
| ENC003555 |  |
0.291 | D04GJN |  |
0.245 | ||
| ENC004004 |  |
0.287 | D0I2SD |  |
0.245 | ||
| ENC002423 |  |
0.287 | D0KR5B |  |
0.239 | ||
| ENC002195 |  |
0.282 | D0IL7L |  |
0.239 | ||
| ENC001817 |  |
0.280 | D0P0HT |  |
0.236 | ||