Sterenoid H
| Internal ID | 9f1f7ce8-107f-42b9-9e31-b04a71714413 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,4aR,6bR,9R,10R,10aR,11bS)-9-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,6b,10,11b-pentamethyl-2,3,4a,5,6,7,8,9,10a,11-decahydro-1H-benzo[a]fluorene-3,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-19(10-9-15-26(2,3)32)20-13-16-28(6)21-11-12-23-27(4,5)25(31)14-17-29(23,7)22(21)18-24(28)30(20,8)33/h9,15,19-20,23-25,31-33H,10-14,16-18H2,1-8H3/b15-9+/t19-,20-,23+,24-,25-,28+,29-,30-/m1/s1 |
| InChI Key | DGYKMXWOZPFSKK-XTAJWXJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3R,4aR,6bR,9R,10R,10aR,11bS)-9-((E,2R)-6-hydroxy-6-methylhept-4-en-2-yl)-4,4,6b,10,11b-pentamethyl-2,3,4a,5,6,7,8,9,10a,11-decahydro-1H-benzo(a)fluorene-3,10-diol |
| (3R,4aR,6bR,9R,10R,10aR,11bS)-9-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,6b,10,11b-pentamethyl-2,3,4a,5,6,7,8,9,10a,11-decahydro-1H-benzo[a]fluorene-3,10-diol |
| RefChem:185632 |
| CHEBI:226535 |
| (3R,4aR,6bR,9R,10R,10aR,11bS)-9-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,6b,10,11b-pentamethyl-2,3,4a,5,6,7,8,9,10a,11-decahydro-1H-benzo[a]luorene-3,10-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5111 | 51.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8544 | 85.44% |
| P-glycoprotein inhibitior | - | 0.5158 | 51.58% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.6407 | 64.07% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8138 | 81.38% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | - | 0.6841 | 68.41% |
| CYP inhibitory promiscuity | - | 0.5789 | 57.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9363 | 93.63% |
| Skin irritation | + | 0.5670 | 56.70% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3801 | 38.01% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6901 | 69.01% |
| skin sensitisation | - | 0.5491 | 54.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6887 | 68.87% |
| Acute Oral Toxicity (c) | III | 0.5506 | 55.06% |
| Estrogen receptor binding | + | 0.7892 | 78.92% |
| Androgen receptor binding | + | 0.6714 | 67.14% |
| Thyroid receptor binding | + | 0.7249 | 72.49% |
| Glucocorticoid receptor binding | + | 0.8117 | 81.17% |
| Aromatase binding | + | 0.6733 | 67.33% |
| PPAR gamma | + | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.8209 | 82.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 96.83% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 91.23% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.74% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.27% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.23% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.30% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.79% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.36% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.26% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.08% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.02% | 90.24% |
| CHEMBL240 | Q12809 | HERG | 81.88% | 89.76% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.54% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.22% | 95.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.11% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.02% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589488 |
| LOTUS | LTS0276420 |
| wikiData | Q104979572 |