NPs Basic Information
|
Name |
Penicibisabolane G
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3-hydroxy-4-(6-hydroxy-6-methylhept-1-en-2-yl)benzoicacid
|
|
| SMILES |
C=C(CCCC(C)(C)O)c1ccc(C(=O)O)cc1O
|
|
| InChI |
InChI=1S/C15H20O4/c1-10(5-4-8-15(2,3)19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9,16,19H,1,4-5,8H2,2-3H3,(H,17,18)
|
|
| InChIKey |
OTGUTWCLOUSGAA-UHFFFAOYSA-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: | 264.32 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.758 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.114 | Plasma Protein Binding (PPB): | 75.40% |
| Volume Distribution (VD): | 0.517 | Fu: | 30.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.216 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.55 | CYP2C9-substrate: | 0.167 |
| CYP2D6-inhibitor: | 0.212 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.076 |
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ADMET: Excretion
| Clearance (CL): | 3.117 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.512 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.184 | Carcinogencity: | 0.114 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.324 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC004194 |  |
0.656 | D01WJL |  |
0.362 | ||
| ENC002688 |  |
0.639 | D0BA6T |  |
0.328 | ||
| ENC003717 |  |
0.639 | D05VIX |  |
0.324 | ||
| ENC002565 |  |
0.594 | D0C4YC |  |
0.317 | ||
| ENC002383 |  |
0.594 | D0P7JZ |  |
0.314 | ||
| ENC002564 |  |
0.515 | D0Y6KO |  |
0.297 | ||
| ENC005624 |  |
0.493 | D0S2BT |  |
0.290 | ||
| ENC004442 |  |
0.493 | D02ZJI |  |
0.284 | ||
| ENC005621 |  |
0.493 | D0K5CB |  |
0.284 | ||
| ENC005626 |  |
0.486 | D07HBX |  |
0.283 | ||