Neocyathin S
| Internal ID | 10ac0885-2051-4030-b500-eab5a3858164 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2R,5S,7S,10S,12R,13S,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,10,14-triol |
| SMILES (Canonical) | CC(C)C1=C2C(CCC3(C2(CC4C(C(C3(O4)O)O)CO)O)C)(CC1OC)C |
| SMILES (Isomeric) | CC(C)C1=C2[C@@](CC[C@@]3([C@@]2(C[C@@H]4[C@H]([C@H]([C@]3(O4)O)O)CO)O)C)(C[C@@H]1OC)C |
| InChI | InChI=1S/C21H34O6/c1-11(2)15-14(26-5)8-18(3)6-7-19(4)20(24,16(15)18)9-13-12(10-22)17(23)21(19,25)27-13/h11-14,17,22-25H,6-10H2,1-5H3/t12-,13-,14+,17-,18+,19-,20+,21-/m1/s1 |
| InChI Key | XRSIVTMZKDLANL-DXSBNEPFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8786 | 87.86% |
| Caco-2 | - | 0.5811 | 58.11% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7308 | 73.08% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | - | 0.7296 | 72.96% |
| P-glycoprotein inhibitior | - | 0.8304 | 83.04% |
| P-glycoprotein substrate | - | 0.6466 | 64.66% |
| CYP3A4 substrate | + | 0.6026 | 60.26% |
| CYP2C9 substrate | - | 0.7950 | 79.50% |
| CYP2D6 substrate | - | 0.8303 | 83.03% |
| CYP3A4 inhibition | - | 0.8460 | 84.60% |
| CYP2C9 inhibition | - | 0.7140 | 71.40% |
| CYP2C19 inhibition | - | 0.8205 | 82.05% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | - | 0.7261 | 72.61% |
| CYP inhibitory promiscuity | - | 0.8833 | 88.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6328 | 63.28% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9377 | 93.77% |
| Skin irritation | - | 0.5992 | 59.92% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4770 | 47.70% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5547 | 55.47% |
| skin sensitisation | - | 0.8860 | 88.60% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6113 | 61.13% |
| Acute Oral Toxicity (c) | III | 0.4822 | 48.22% |
| Estrogen receptor binding | + | 0.7204 | 72.04% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.6647 | 66.47% |
| Glucocorticoid receptor binding | + | 0.6244 | 62.44% |
| Aromatase binding | + | 0.7415 | 74.15% |
| PPAR gamma | - | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.7347 | 73.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9301 | 93.01% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.53% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.26% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.45% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.09% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.75% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.31% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.73% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.66% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.42% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.32% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.64% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.20% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.91% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.57% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.75% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.40% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
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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| There are no matching plants. |
| PubChem | 145720672 |
| LOTUS | LTS0004915 |
| wikiData | Q105340714 |