Cytosporin B
| Internal ID | 55fd34ed-143f-4abd-93bb-ea6fb7203dd2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (3R,4aS,5R,6S,8aR)-5-chloro-3,4a,6-trihydroxy-2,2-dimethyl-7-pentyl-4,5,6,8a-tetrahydro-3H-chromene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H27ClO5/c1-4-5-6-7-10-11(9-19)15-17(22,14(18)13(10)21)8-12(20)16(2,3)23-15/h9,12-15,20-22H,4-8H2,1-3H3/t12-,13+,14-,15-,17-/m1/s1 |
| InChI Key | YSYMCIKNYHKBHZ-JRBZFYFNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H27ClO5 |
| Molecular Weight | 346.80 g/mol |
| Exact Mass | 346.1547017 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (3R,4As,5R,6S,8aR)-5-chloro-3,4a,6-trihydroxy-2,2-dimethyl-7-pentyl-4,5,6,8a-tetrahydro-3H-chromene-8-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.5490 | 54.90% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6149 | 61.49% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7407 | 74.07% |
| P-glycoprotein inhibitior | - | 0.8751 | 87.51% |
| P-glycoprotein substrate | - | 0.5364 | 53.64% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.5542 | 55.42% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | - | 0.8554 | 85.54% |
| CYP2C8 inhibition | - | 0.6647 | 66.47% |
| CYP inhibitory promiscuity | - | 0.6257 | 62.57% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9038 | 90.38% |
| Carcinogenicity (trinary) | Non-required | 0.6075 | 60.75% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9883 | 98.83% |
| Skin irritation | - | 0.5685 | 56.85% |
| Skin corrosion | - | 0.9024 | 90.24% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7457 | 74.57% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6600 | 66.00% |
| skin sensitisation | - | 0.7718 | 77.18% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7005 | 70.05% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.8308 | 83.08% |
| Androgen receptor binding | + | 0.6087 | 60.87% |
| Thyroid receptor binding | + | 0.7016 | 70.16% |
| Glucocorticoid receptor binding | + | 0.8203 | 82.03% |
| Aromatase binding | + | 0.5325 | 53.25% |
| PPAR gamma | + | 0.5813 | 58.13% |
| Honey bee toxicity | - | 0.8526 | 85.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6653 | 66.53% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.23% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.43% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.98% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.41% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.53% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.42% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.68% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.59% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.03% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.78% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.70% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.80% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.27% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.20% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.89% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.20% | 95.00% |
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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| PubChem | 10760039 |
| LOTUS | LTS0250782 |
| wikiData | Q77568177 |