NPs Basic Information
|
Name |
Cycloneran-3,7,10,11-tetraol
|
| Molecular Formula | C15H30O4 | |
| IUPAC Name* |
6-[(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylheptane-2,3,6-triol
|
|
| SMILES |
C[C@@H]1[C@H](CC[C@]1(C)O)C(C)(CCC(C(C)(C)O)O)O
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|
| InChI |
InChI=1S/C15H30O4/c1-10-11(6-8-14(10,4)18)15(5,19)9-7-12(16)13(2,3)17/h10-12,16-19H,6-9H2,1-5H3/t10-,11+,12?,14+,15?/m1/s1
|
|
| InChIKey |
SRVFQFPFJNHMEK-IFWOFNKPSA-N
|
|
| Synonyms |
Cycloneran-3,7,10,11-tetraol
|
|
| CAS | NA | |
| PubChem CID | 146682954 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 274.4 | ALogp: | 0.9 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.618 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.551 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.419 | Pgp-substrate: | 0.132 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.726 | Plasma Protein Binding (PPB): | 24.01% |
| Volume Distribution (VD): | 0.731 | Fu: | 41.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.154 |
| CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.821 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.175 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.278 |
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ADMET: Excretion
| Clearance (CL): | 5.416 | Half-life (T1/2): | 0.615 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.174 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.279 |
| Respiratory Toxicity: | 0.022 |
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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 | ||
| ENC003948 |  |
1.000 | D02ZGI |  |
0.275 | ||
| ENC004079 |  |
0.679 | D07QKN |  |
0.270 | ||
| ENC004067 |  |
0.593 | D0T2PL |  |
0.226 | ||
| ENC000952 |  |
0.559 | D02VPX |  |
0.219 | ||
| ENC002414 |  |
0.532 | D05BTM |  |
0.215 | ||
| ENC003627 |  |
0.367 | D0N1TP |  |
0.204 | ||
| ENC002827 |  |
0.357 | D05SHK |  |
0.200 | ||
| ENC002289 |  |
0.357 | D0D9NY |  |
0.194 | ||
| ENC002570 |  |
0.343 | D02LTL |  |
0.187 | ||
| ENC006101 |  |
0.338 | D0L7AS |  |
0.184 | ||