NPs Basic Information
|
Name |
(1S,4S,5S,7R,10R,11S)-Guaiane-1,10,11,12-tetraol
|
| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulene-3a,4-diol
|
|
| SMILES |
CC1CCC2(O)C1CC(C(C)(O)CO)CCC2(C)O
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|
| InChI |
InChI=1S/C15H28O4/c1-10-4-7-15(19)12(10)8-11(13(2,17)9-16)5-6-14(15,3)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15-/m0/s1
|
|
| InChIKey |
NNXLOFSGHFJAFE-QAIIKZMUSA-N
|
|
| Synonyms |
NA
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|
| 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: | 272.38 | ALogp: | 1.1 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.614 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.765 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.066 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.962 | Plasma Protein Binding (PPB): | 62.58% |
| Volume Distribution (VD): | 0.954 | Fu: | 27.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.324 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.809 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.209 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.398 |
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ADMET: Excretion
| Clearance (CL): | 6.403 | Half-life (T1/2): | 0.526 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.372 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.033 |
| Respiratory Toxicity: | 0.025 |
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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 | ||
| ENC004726 |  |
1.000 | D07QKN |  |
0.367 | ||
| ENC002684 |  |
0.581 | D0L2LS |  |
0.264 | ||
| ENC004728 |  |
0.581 | D0U3GL |  |
0.261 | ||
| ENC004727 |  |
0.581 | D0Z1XD |  |
0.261 | ||
| ENC004723 |  |
0.538 | D0Q6NZ |  |
0.261 | ||
| ENC004725 |  |
0.538 | D0KR5B |  |
0.247 | ||
| ENC003599 |  |
0.515 | D0N6FH |  |
0.247 | ||
| ENC003658 |  |
0.515 | D0R7JT |  |
0.242 | ||
| ENC004545 |  |
0.515 | D08PIQ |  |
0.242 | ||
| ENC003786 |  |
0.493 | D0I2SD |  |
0.242 | ||