NPs Basic Information
|
Name |
Penicibisabolane E
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
4-(2,7-dihydroxy-6-methylheptan-2-yl)benzoicacid
|
|
| SMILES |
CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1
|
|
| InChI |
InChI=1S/C15H22O4/c1-11(10-16)4-3-9-15(2,19)13-7-5-12(6-8-13)14(17)18/h5-8,11,16,19H,3-4,9-10H2,1-2H3,(H,17,18)/t11?,15-/m1/s1
|
|
| InChIKey |
BETAHGVZVZBKLZ-JOPIAHFSSA-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: | 266.34 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.708 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.797 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.632 | Plasma Protein Binding (PPB): | 67.05% |
| Volume Distribution (VD): | 0.301 | Fu: | 36.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.313 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.082 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.11 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 3.13 | Half-life (T1/2): | 0.773 |
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ADMET: Toxicity
| hERG Blockers: | 0.095 | Human Hepatotoxicity (H-HT): | 0.321 |
| Drug-inuced Liver Injury (DILI): | 0.9 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.074 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.673 |
| Respiratory Toxicity: | 0.014 |
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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 | ||
| ENC005623 |  |
1.000 | D06YPU |  |
0.364 | ||
| ENC003401 |  |
0.656 | D0L7FM |  |
0.360 | ||
| ENC004442 |  |
0.651 | D0B3QM |  |
0.294 | ||
| ENC005624 |  |
0.651 | D0TZ1G |  |
0.289 | ||
| ENC002564 |  |
0.507 | D0U5SI |  |
0.289 | ||
| ENC004194 |  |
0.478 | D08HQK |  |
0.284 | ||
| ENC003949 |  |
0.439 | D08GYO |  |
0.284 | ||
| ENC004196 |  |
0.437 | D0R1QE |  |
0.282 | ||
| ENC004195 |  |
0.437 | D0M5JI |  |
0.282 | ||
| ENC002688 |  |
0.423 | D0Q8ZX |  |
0.273 | ||