Chondrosterin G
| Internal ID | fb8ac9e2-50f3-47ad-b883-5286be8cb408 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | deca-4,6,8-triyne-1,2,3-triol |
| SMILES (Canonical) | CC#CC#CC#CC(C(CO)O)O |
| SMILES (Isomeric) | CC#CC#CC#CC(C(CO)O)O |
| InChI | InChI=1S/C10H10O3/c1-2-3-4-5-6-7-9(12)10(13)8-11/h9-13H,8H2,1H3 |
| InChI Key | UOVOEWJCBOKVTL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 g/mol |
| Exact Mass | 178.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7874 | 78.74% |
| Caco-2 | - | 0.9540 | 95.40% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6189 | 61.89% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein inhibitior | - | 0.9810 | 98.10% |
| P-glycoprotein substrate | - | 0.9127 | 91.27% |
| CYP3A4 substrate | - | 0.6293 | 62.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7865 | 78.65% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.9166 | 91.66% |
| CYP2C19 inhibition | - | 0.8857 | 88.57% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.7745 | 77.45% |
| CYP2C8 inhibition | - | 0.9755 | 97.55% |
| CYP inhibitory promiscuity | - | 0.9346 | 93.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.8899 | 88.99% |
| Eye irritation | - | 0.8716 | 87.16% |
| Skin irritation | - | 0.5805 | 58.05% |
| Skin corrosion | - | 0.7951 | 79.51% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5685 | 56.85% |
| Micronuclear | - | 0.9168 | 91.68% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | - | 0.9253 | 92.53% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5594 | 55.94% |
| Acute Oral Toxicity (c) | IV | 0.7543 | 75.43% |
| Estrogen receptor binding | - | 0.7818 | 78.18% |
| Androgen receptor binding | - | 0.7399 | 73.99% |
| Thyroid receptor binding | + | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | - | 0.5356 | 53.56% |
| Aromatase binding | - | 0.6464 | 64.64% |
| PPAR gamma | - | 0.7353 | 73.53% |
| Honey bee toxicity | - | 0.9511 | 95.11% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8355 | 83.55% |
| Fish aquatic toxicity | - | 0.9690 | 96.90% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.99% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.59% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130130999 |
| LOTUS | LTS0085463 |
| wikiData | Q77376391 |