NPs Basic Information
|
Name |
Penicibisabolane C
|
| Molecular Formula | C16H24O3 | |
| IUPAC Name* |
5-(6-hydroxy-6-methylhept-1-en-2-yl)-4-methoxy-2-methylphenol
|
|
| SMILES |
C=C(CCCC(C)(C)O)c1cc(O)c(C)cc1OC
|
|
| InChI |
InChI=1S/C16H24O3/c1-11(7-6-8-16(3,4)18)13-10-14(17)12(2)9-15(13)19-5/h9-10,17-18H,1,6-8H2,2-5H3
|
|
| InChIKey |
CRGKOUVLOBOOPV-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: | 264.36 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.802 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.512 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.408 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.703 | Plasma Protein Binding (PPB): | 85.58% |
| Volume Distribution (VD): | 1.005 | Fu: | 19.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.843 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.482 | CYP2C19-substrate: | 0.576 |
| CYP2C9-inhibitor: | 0.657 | CYP2C9-substrate: | 0.909 |
| CYP2D6-inhibitor: | 0.661 | CYP2D6-substrate: | 0.886 |
| CYP3A4-inhibitor: | 0.164 | CYP3A4-substrate: | 0.285 |
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ADMET: Excretion
| Clearance (CL): | 12.818 | Half-life (T1/2): | 0.736 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.064 |
| Drug-inuced Liver Injury (DILI): | 0.109 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.241 |
| Skin Sensitization: | 0.543 | Carcinogencity: | 0.198 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.699 |
| Respiratory Toxicity: | 0.103 |
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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 | ||
| ENC005625 |  |
0.493 | D05VIX |  |
0.324 | ||
| ENC002565 |  |
0.342 | D08VYV |  |
0.268 | ||
| ENC002383 |  |
0.342 | D03LGG |  |
0.261 | ||
| ENC003285 |  |
0.338 | D0U5CE |  |
0.261 | ||
| ENC002688 |  |
0.333 | D0O1UZ |  |
0.256 | ||
| ENC002943 |  |
0.333 | D02ZJI |  |
0.234 | ||
| ENC002142 |  |
0.329 | D0K5CB |  |
0.234 | ||
| ENC002568 |  |
0.319 | D0M4XY |  |
0.233 | ||
| ENC003717 |  |
0.316 | D0Y6KO |  |
0.231 | ||
| ENC005697 |  |
0.311 | D0E9CD |  |
0.231 | ||