Cytoskyrin C
| Internal ID | 97b2fe9b-2d1a-452b-8d32-cffcb20b50b3 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (1R,2S,13R,14S,15R,16R,17S,28S)-7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H22O12/c1-41-8-5-10-13(11(32)6-8)22(34)18-26(38)20-23(35)15-16-24(36)19(29(15,18)27(10)39)25(37)17-21(33)9-3-7(31)4-12(42-2)14(9)28(40)30(16,17)20/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23-,24-,29+,30+/m0/s1 |
| InChI Key | LMEDRQHROVAINT-PUTAFCBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H22O12 |
| Molecular Weight | 574.50 g/mol |
| Exact Mass | 574.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| (1R,2S,13R,14S,15R,16R,17S,28S)-7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone |
| (1R,2S,13R,14S,15R,16R,17S,28S)-7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo(14.11.1.02,11.02,15.04,9.013,17.017,26.019,24)octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone |
| RefChem:130392 |
| CHEBI:217941 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.8436 | 84.36% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7898 | 78.98% |
| OATP2B1 inhibitior | + | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein inhibitior | - | 0.4297 | 42.97% |
| P-glycoprotein substrate | - | 0.7431 | 74.31% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8233 | 82.33% |
| CYP3A4 inhibition | - | 0.6455 | 64.55% |
| CYP2C9 inhibition | + | 0.7518 | 75.18% |
| CYP2C19 inhibition | + | 0.5618 | 56.18% |
| CYP2D6 inhibition | - | 0.7579 | 75.79% |
| CYP1A2 inhibition | + | 0.7182 | 71.82% |
| CYP2C8 inhibition | + | 0.5691 | 56.91% |
| CYP inhibitory promiscuity | + | 0.7411 | 74.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8554 | 85.54% |
| Carcinogenicity (trinary) | Non-required | 0.5261 | 52.61% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8472 | 84.72% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4154 | 41.54% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8064 | 80.64% |
| Acute Oral Toxicity (c) | III | 0.4296 | 42.96% |
| Estrogen receptor binding | + | 0.7533 | 75.33% |
| Androgen receptor binding | + | 0.6991 | 69.91% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6515 | 65.15% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.7697 | 76.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.40% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.42% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.96% | 96.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.90% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.81% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.94% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.99% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.89% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.75% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.75% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 82.95% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.68% | 93.40% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.50% | 100.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 80.18% | 97.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
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 | 146684374 |
| LOTUS | LTS0004509 |
| wikiData | Q105153908 |