Sequoiatone B
| Internal ID | 0f32629d-dba5-4969-80cf-f7af1c4b2b68 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | methyl (6Z,7S)-7-hydroxy-3,7-dimethyl-6-[(3R)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate |
| SMILES (Canonical) | CCCCCCC(C)C(=O)C=C1C(=C2C=C(OC=C2C1(C)O)C)C(=O)OC |
| SMILES (Isomeric) | CCCCCC[C@@H](C)C(=O)/C=C\1/C(=C2C=C(OC=C2[C@@]1(C)O)C)C(=O)OC |
| InChI | InChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)19(23)12-17-20(21(24)26-5)16-11-15(3)27-13-18(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3/b17-12-/t14-,22+/m1/s1 |
| InChI Key | AZRKTTNHSKOLMR-ZFKUNJMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6215 | 62.15% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8010 | 80.10% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8330 | 83.30% |
| P-glycoprotein inhibitior | - | 0.4711 | 47.11% |
| P-glycoprotein substrate | + | 0.5500 | 55.00% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9048 | 90.48% |
| CYP3A4 inhibition | - | 0.6678 | 66.78% |
| CYP2C9 inhibition | - | 0.8507 | 85.07% |
| CYP2C19 inhibition | - | 0.8790 | 87.90% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.6459 | 64.59% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8414 | 84.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6691 | 66.91% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8069 | 80.69% |
| Skin irritation | + | 0.4935 | 49.35% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4810 | 48.10% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5215 | 52.15% |
| skin sensitisation | - | 0.8024 | 80.24% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7144 | 71.44% |
| Acute Oral Toxicity (c) | III | 0.4159 | 41.59% |
| Estrogen receptor binding | + | 0.6693 | 66.93% |
| Androgen receptor binding | + | 0.7527 | 75.27% |
| Thyroid receptor binding | + | 0.6383 | 63.83% |
| Glucocorticoid receptor binding | + | 0.8093 | 80.93% |
| Aromatase binding | + | 0.7316 | 73.16% |
| PPAR gamma | + | 0.6299 | 62.99% |
| Honey bee toxicity | - | 0.8929 | 89.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6411 | 64.11% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 96.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.26% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.80% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.57% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.56% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.21% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.01% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.87% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.27% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.09% | 87.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.09% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.78% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.45% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.23% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.81% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.13% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.55% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.45% | 92.88% |
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 | 139583483 |
| LOTUS | LTS0143777 |
| wikiData | Q75063074 |