NPs Basic Information
|
Name |
(1S,4S,5R,7R,10R,11S)-Guaiane-5,10,11,12-tetraol
|
| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
7-(1,2-dihydroxypropan-2-yl)-3,8-dimethyl-1,2,3,3a,4,5,6,7,8a-decahydroazulene-4,8a-diol
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|
| SMILES |
CC1CCC2C(C)(O)CCC(C(C)(O)CO)CC12O
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|
| InChI |
InChI=1S/C15H28O4/c1-10-4-5-12-13(2,17)7-6-11(8-15(10,12)19)14(3,18)9-16/h10-12,16-19H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15+/m0/s1
|
|
| InChIKey |
BZYUMLFTOMUJNZ-XWSJDDSLSA-N
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|
| 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: | -4.63 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.043 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 55.44% |
| Volume Distribution (VD): | 0.987 | Fu: | 31.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.434 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.756 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.196 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.185 |
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ADMET: Excretion
| Clearance (CL): | 6.366 | Half-life (T1/2): | 0.56 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.155 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.075 |
| 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 | ||
| ENC004723 |  |
1.000 | D07QKN |  |
0.344 | ||
| ENC002684 |  |
0.556 | D0D1SG |  |
0.235 | ||
| ENC004728 |  |
0.556 | D0KR5B |  |
0.235 | ||
| ENC004727 |  |
0.556 | D08PIQ |  |
0.230 | ||
| ENC004726 |  |
0.538 | D0R7JT |  |
0.230 | ||
| ENC004724 |  |
0.538 | D04VIS |  |
0.229 | ||
| ENC004545 |  |
0.515 | D0CW1P |  |
0.225 | ||
| ENC003658 |  |
0.493 | D0IT2G |  |
0.225 | ||
| ENC003599 |  |
0.493 | D07DVK |  |
0.225 | ||
| ENC003786 |  |
0.429 | D0L2LS |  |
0.223 | ||