NPs Basic Information
|
Name |
Penicibisabolane B
|
| Molecular Formula | C15H20O6 | |
| IUPAC Name* |
2-(4,5-dihydroxy-4-methylpentyl)-2-methyl-1,3-benzodioxole-5-carboxylicacid
|
|
| SMILES |
CC(O)(CO)CCCC1(C)Oc2ccc(C(=O)O)cc2O1
|
|
| InChI |
InChI=1S/C15H20O6/c1-14(19,9-16)6-3-7-15(2)20-11-5-4-10(13(17)18)8-12(11)21-15/h4-5,8,16,19H,3,6-7,9H2,1-2H3,(H,17,18)/t14?,15-/m1/s1
|
|
| InChIKey |
CNARYMZWZPKKIY-YSSOQSIOSA-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: | 296.32 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.256 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.105 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.05 |
| 30% Bioavailability (F30%): | 0.541 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.164 | Plasma Protein Binding (PPB): | 75.03% |
| Volume Distribution (VD): | 0.307 | Fu: | 21.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.45 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.101 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.135 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.133 |
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ADMET: Excretion
| Clearance (CL): | 6.857 | Half-life (T1/2): | 0.883 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.339 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.047 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.108 |
| Respiratory Toxicity: | 0.005 |
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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 | ||
| ENC005626 |  |
0.790 | D05VIX |  |
0.280 | ||
| ENC005619 |  |
0.606 | D0BA6T |  |
0.263 | ||
| ENC005624 |  |
0.429 | D0L7FM |  |
0.256 | ||
| ENC004442 |  |
0.429 | D0P7JZ |  |
0.253 | ||
| ENC005625 |  |
0.408 | D0Y6KO |  |
0.241 | ||
| ENC002688 |  |
0.408 | D02ZJI |  |
0.229 | ||
| ENC002564 |  |
0.408 | D0K5CB |  |
0.229 | ||
| ENC002383 |  |
0.397 | D01WJL |  |
0.229 | ||
| ENC002565 |  |
0.397 | D0C4YC |  |
0.229 | ||
| ENC003153 |  |
0.389 | D02XSA |  |
0.224 | ||