Kalihinol Y
| Internal ID | 4ee5d920-be10-4505-b802-548834387035 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | (1R,2R,4aS,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32ClNO2/c1-13-7-8-15(21(5)12-10-16(22)19(2,3)25-21)17-14(13)9-11-20(4,24)18(17)23-6/h14-18,24H,1,7-12H2,2-5H3/t14-,15+,16+,17+,18-,20-,21-/m1/s1 |
| InChI Key | WNCZWKCUIVEIGJ-PGWLQFJSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H32ClNO2 |
| Molecular Weight | 365.90 g/mol |
| Exact Mass | 365.2121570 g/mol |
| Topological Polar Surface Area (TPSA) | 33.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| RefChem:924065 |
| CHEMBL465441 |
| (1R,2R,4aS,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-1-isocyano-2-methyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | + | 0.5673 | 56.73% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4436 | 44.36% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7545 | 75.45% |
| P-glycoprotein inhibitior | - | 0.6935 | 69.35% |
| P-glycoprotein substrate | - | 0.7408 | 74.08% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.7848 | 78.48% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | - | 0.8485 | 84.85% |
| CYP2C9 inhibition | - | 0.7136 | 71.36% |
| CYP2C19 inhibition | - | 0.6045 | 60.45% |
| CYP2D6 inhibition | - | 0.8643 | 86.43% |
| CYP1A2 inhibition | - | 0.7428 | 74.28% |
| CYP2C8 inhibition | + | 0.6813 | 68.13% |
| CYP inhibitory promiscuity | - | 0.6992 | 69.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8238 | 82.38% |
| Carcinogenicity (trinary) | Non-required | 0.6035 | 60.35% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.7082 | 70.82% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5206 | 52.06% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5172 | 51.72% |
| skin sensitisation | - | 0.7563 | 75.63% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6713 | 67.13% |
| Acute Oral Toxicity (c) | III | 0.5443 | 54.43% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.7463 | 74.63% |
| Glucocorticoid receptor binding | + | 0.8485 | 84.85% |
| Aromatase binding | + | 0.7096 | 70.96% |
| PPAR gamma | + | 0.6015 | 60.15% |
| Honey bee toxicity | - | 0.7902 | 79.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.96% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.03% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.14% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.41% | 92.94% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.87% | 98.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.38% | 95.38% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.08% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.04% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.26% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21581741 |
| LOTUS | LTS0001630 |
| wikiData | Q104397548 |