Sorbicillamine C
| Internal ID | 29e75b65-93c9-4de6-933c-a82d7b0ccfb6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (2R,5aR,5bR,6Z,9aS,10aR,11S)-5,7,10a,11-tetrahydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5a,8,9a,11-tetramethyl-2-[(E)-prop-1-enyl]-3,5b-dihydro-2H-[1]benzofuro[3,2-g]quinoline-4,9-dione |
| SMILES (Canonical) | CC=CC=CC(=C1C2C3(C(=C4C(=O)CC(N=C4C(C3(OC2(C(=O)C(=C1O)C)C)O)(C)O)C=CC)O)C)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=C/1\[C@@H]2[C@@]3(C(=C4C(=O)C[C@@H](N=C4[C@]([C@@]3(O[C@@]2(C(=O)C(=C1O)C)C)O)(C)O)/C=C/C)O)C)/O |
| InChI | InChI=1S/C28H33NO8/c1-7-9-10-12-16(30)18-20(32)14(3)23(33)26(5)21(18)25(4)24(34)19-17(31)13-15(11-8-2)29-22(19)27(6,35)28(25,36)37-26/h7-12,15,21,30,32,34-36H,13H2,1-6H3/b9-7+,11-8+,12-10+,18-16+/t15-,21+,25+,26-,27-,28+/m0/s1 |
| InChI Key | CKKVKBLGPLJNEM-XNLMCKFUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H33NO8 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.22061701 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL3093410 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7520 | 75.20% |
| Caco-2 | - | 0.7849 | 78.49% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5648 | 56.48% |
| OATP2B1 inhibitior | - | 0.7039 | 70.39% |
| OATP1B1 inhibitior | + | 0.8423 | 84.23% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8948 | 89.48% |
| P-glycoprotein inhibitior | + | 0.5956 | 59.56% |
| P-glycoprotein substrate | - | 0.5139 | 51.39% |
| CYP3A4 substrate | + | 0.6683 | 66.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.9031 | 90.31% |
| CYP2C9 inhibition | - | 0.8443 | 84.43% |
| CYP2C19 inhibition | - | 0.8562 | 85.62% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | - | 0.7766 | 77.66% |
| CYP2C8 inhibition | + | 0.6531 | 65.31% |
| CYP inhibitory promiscuity | - | 0.7759 | 77.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.5287 | 52.87% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8948 | 89.48% |
| Skin irritation | - | 0.7039 | 70.39% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4706 | 47.06% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7808 | 78.08% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | III | 0.4998 | 49.98% |
| Estrogen receptor binding | + | 0.6805 | 68.05% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | + | 0.7322 | 73.22% |
| Aromatase binding | + | 0.6615 | 66.15% |
| PPAR gamma | + | 0.6873 | 68.73% |
| Honey bee toxicity | - | 0.7489 | 74.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4639 | 46.39% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.77% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.88% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.61% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.22% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.60% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.34% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.26% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.29% | 91.71% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.14% | 98.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.04% | 98.95% |
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 | 136224191 |
| LOTUS | LTS0235017 |
| wikiData | Q75064433 |