Chondrosterin H
| Internal ID | 05387b63-f824-449c-87ad-118f8f846731 |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 3-chlorodeca-4,6,8-triyne-1,2-diol |
| SMILES (Canonical) | CC#CC#CC#CC(C(CO)O)Cl |
| SMILES (Isomeric) | CC#CC#CC#CC(C(CO)O)Cl |
| InChI | InChI=1S/C10H9ClO2/c1-2-3-4-5-6-7-9(11)10(13)8-12/h9-10,12-13H,8H2,1H3 |
| InChI Key | HLRPPOICVMRORL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H9ClO2 |
| Molecular Weight | 196.63 g/mol |
| Exact Mass | 196.0291072 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.9444 | 94.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6484 | 64.84% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.9773 | 97.73% |
| P-glycoprotein substrate | - | 0.8947 | 89.47% |
| CYP3A4 substrate | - | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.7979 | 79.79% |
| CYP3A4 inhibition | - | 0.8572 | 85.72% |
| CYP2C9 inhibition | - | 0.8203 | 82.03% |
| CYP2C19 inhibition | - | 0.6872 | 68.72% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.6833 | 68.33% |
| CYP2C8 inhibition | - | 0.9776 | 97.76% |
| CYP inhibitory promiscuity | - | 0.8810 | 88.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5238 | 52.38% |
| Carcinogenicity (trinary) | Non-required | 0.7892 | 78.92% |
| Eye corrosion | + | 0.5812 | 58.12% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | + | 0.5596 | 55.96% |
| Skin corrosion | - | 0.5429 | 54.29% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6094 | 60.94% |
| Micronuclear | - | 0.8768 | 87.68% |
| Hepatotoxicity | - | 0.5186 | 51.86% |
| skin sensitisation | - | 0.7419 | 74.19% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6480 | 64.80% |
| Acute Oral Toxicity (c) | II | 0.3713 | 37.13% |
| Estrogen receptor binding | - | 0.7870 | 78.70% |
| Androgen receptor binding | - | 0.6566 | 65.66% |
| Thyroid receptor binding | - | 0.4879 | 48.79% |
| Glucocorticoid receptor binding | - | 0.4898 | 48.98% |
| Aromatase binding | - | 0.6411 | 64.11% |
| PPAR gamma | - | 0.6930 | 69.30% |
| Honey bee toxicity | - | 0.8785 | 87.85% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9490 | 94.90% |
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 | 91.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.13% | 86.92% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.04% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 130131000 |
| LOTUS | LTS0242545 |
| wikiData | Q77384547 |