(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
| Internal ID | 3027e3c6-2ab2-4d1f-843d-a615b3b0214a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol |
| SMILES (Canonical) | CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)CO)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C(C1CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)CO)C)C)(C)C)O |
| InChI | InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20?,21?,23?,24-,27-,28?,29?,30?/m0/s1 |
| InChI Key | RJAKLUPHSBOQNU-KYJZBGRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5854 | 58.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6394 | 63.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5635 | 56.35% |
| BSEP inhibitior | + | 0.8806 | 88.06% |
| P-glycoprotein inhibitior | - | 0.7550 | 75.50% |
| P-glycoprotein substrate | - | 0.8042 | 80.42% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8016 | 80.16% |
| CYP2C9 inhibition | - | 0.8893 | 88.93% |
| CYP2C19 inhibition | - | 0.8457 | 84.57% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.8632 | 86.32% |
| CYP2C8 inhibition | - | 0.6961 | 69.61% |
| CYP inhibitory promiscuity | - | 0.6829 | 68.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.6560 | 65.60% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4126 | 41.26% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6103 | 61.03% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8060 | 80.60% |
| Acute Oral Toxicity (c) | III | 0.8142 | 81.42% |
| Estrogen receptor binding | + | 0.8608 | 86.08% |
| Androgen receptor binding | + | 0.6451 | 64.51% |
| Thyroid receptor binding | + | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | + | 0.8313 | 83.13% |
| Aromatase binding | + | 0.7232 | 72.32% |
| PPAR gamma | + | 0.5442 | 54.42% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.23% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.37% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.84% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.81% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.78% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.89% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.40% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.99% | 91.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.75% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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