NPs Basic Information
|
Name |
Cycloneran-3,7,11-triol
|
| Molecular Formula | C15H30O3 | |
| IUPAC Name* |
2-[(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclopentyl]-6-methylheptane-2,6-diol
|
|
| SMILES |
C[C@@H]1[C@H](CC[C@]1(C)O)C(C)(CCCC(C)(C)O)O
|
|
| InChI |
InChI=1S/C15H30O3/c1-11-12(7-10-14(11,4)17)15(5,18)9-6-8-13(2,3)16/h11-12,16-18H,6-10H2,1-5H3/t11-,12+,14+,15?/m1/s1
|
|
| InChIKey |
VBPRGBNBDPONAI-JNZNFYPTSA-N
|
|
| Synonyms |
Cycloneran-3,7,11-triol
|
|
| CAS | NA | |
| PubChem CID | 146682955 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 258.4 | ALogp: | 1.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.709 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.35 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.652 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.197 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.627 | Plasma Protein Binding (PPB): | 55.30% |
| Volume Distribution (VD): | 0.795 | Fu: | 33.24% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.444 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.868 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.363 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.061 | CYP3A4-substrate: | 0.333 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.105 | Half-life (T1/2): | 0.57 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.112 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.169 | Carcinogencity: | 0.127 |
| Eye Corrosion: | 0.427 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.015 |
——————————————————————————————————————————
*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 |  |
0.679 | D07QKN |  |
0.279 | ||
| ENC004078 |  |
0.679 | D0T2PL |  |
0.267 | ||
| ENC004067 |  |
0.614 | D02VPX |  |
0.260 | ||
| ENC000952 |  |
0.579 | D05BTM |  |
0.231 | ||
| ENC002414 |  |
0.576 | D0M4XY |  |
0.220 | ||
| ENC003627 |  |
0.379 | D0L7AS |  |
0.212 | ||
| ENC002289 |  |
0.368 | D0D9NY |  |
0.198 | ||
| ENC002827 |  |
0.368 | D02ZGI |  |
0.196 | ||
| ENC004727 |  |
0.324 | D0N1TP |  |
0.185 | ||
| ENC002684 |  |
0.324 | D02LTL |  |
0.178 | ||