(1R,2S,4aS,4bS,6aR,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3S)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
| Internal ID | baf0b188-e33c-4625-b52e-0575361a9efb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,2S,4aS,4bS,6aR,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3S)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28+,29-,30+,32-,33-,34-,35-/m0/s1 |
| InChI Key | XKBZJGQFALBSTF-MZIPWBFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H58O |
| Molecular Weight | 494.80 g/mol |
| Exact Mass | 494.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 9.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4aS,4bS,6aR,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3S)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/36205090-860d-11ee-a131-0dc4188e04c2.jpg "2D Structure of (1R,2S,4aS,4bS,6aR,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3S)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.5776 | 57.76% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 0.7095 | 70.95% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | + | 0.5981 | 59.81% |
| P-glycoprotein substrate | - | 0.6919 | 69.19% |
| CYP3A4 substrate | + | 0.6639 | 66.39% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7437 | 74.37% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | - | 0.7407 | 74.07% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8871 | 88.71% |
| CYP2C8 inhibition | - | 0.6499 | 64.99% |
| CYP inhibitory promiscuity | - | 0.6662 | 66.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | + | 0.5936 | 59.36% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8827 | 88.27% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5614 | 56.14% |
| skin sensitisation | + | 0.7138 | 71.38% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7205 | 72.05% |
| Acute Oral Toxicity (c) | III | 0.8676 | 86.76% |
| Estrogen receptor binding | + | 0.7562 | 75.62% |
| Androgen receptor binding | + | 0.5584 | 55.84% |
| Thyroid receptor binding | + | 0.6720 | 67.20% |
| Glucocorticoid receptor binding | + | 0.7364 | 73.64% |
| Aromatase binding | + | 0.6817 | 68.17% |
| PPAR gamma | + | 0.7032 | 70.32% |
| Honey bee toxicity | - | 0.9095 | 90.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 97.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.45% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.58% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.94% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.13% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.74% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.60% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.62% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.26% | 92.97% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.85% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.71% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.33% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.18% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.18% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162864957 |
| LOTUS | LTS0105063 |
| wikiData | Q105329404 |