kalihinol J
| Internal ID | b482bf25-0b2c-4533-aa89-b311ea943900 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | N-[(1R,2R,4aS,5R,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]formamide |
| SMILES (Canonical) | CC1(C(CCC(O1)(C)C2CCC(C3C2C(C(CC3)(C)O)NC=O)(C)N=C=S)Cl)C |
| SMILES (Isomeric) | C[C@]1(CC[C@@H]([C@@H]2[C@@H]1CC[C@@]([C@@H]2NC=O)(C)O)[C@]3(CC[C@@H](C(O3)(C)C)Cl)C)N=C=S |
| InChI | InChI=1S/C22H35ClN2O3S/c1-19(2)16(23)8-11-22(5,28-19)15-6-9-20(3,25-13-29)14-7-10-21(4,27)18(17(14)15)24-12-26/h12,14-18,27H,6-11H2,1-5H3,(H,24,26)/t14-,15-,16-,17-,18+,20+,21+,22+/m0/s1 |
| InChI Key | JJCHVOBKBZMVBH-JJAPNAJXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H35ClN2O3S |
| Molecular Weight | 443.00 g/mol |
| Exact Mass | 442.2056919 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL465440 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.6423 | 64.23% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6272 | 62.72% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5600 | 56.00% |
| P-glycoprotein inhibitior | - | 0.5629 | 56.29% |
| P-glycoprotein substrate | - | 0.6471 | 64.71% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.6805 | 68.05% |
| CYP2C19 inhibition | - | 0.5253 | 52.53% |
| CYP2D6 inhibition | - | 0.8611 | 86.11% |
| CYP1A2 inhibition | - | 0.7856 | 78.56% |
| CYP2C8 inhibition | + | 0.4731 | 47.31% |
| CYP inhibitory promiscuity | - | 0.6238 | 62.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7316 | 73.16% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4912 | 49.12% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5464 | 54.64% |
| skin sensitisation | - | 0.8099 | 80.99% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8609 | 86.09% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.8212 | 82.12% |
| Androgen receptor binding | + | 0.6234 | 62.34% |
| Thyroid receptor binding | + | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | + | 0.7445 | 74.45% |
| Aromatase binding | + | 0.7907 | 79.07% |
| PPAR gamma | + | 0.6051 | 60.51% |
| Honey bee toxicity | - | 0.5941 | 59.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 97.24% | 93.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.99% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.48% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.13% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 88.68% | 96.01% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.21% | 89.63% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.48% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.91% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.32% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.21% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.18% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.86% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.48% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.06% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.91% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.66% | 95.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.25% | 83.57% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.16% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.00% | 97.50% |
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 | 10003501 |
| LOTUS | LTS0159557 |
| wikiData | Q77515743 |