9(11)-Dehydroaxinysterol
| Internal ID | 3afd7a61-7273-428e-9cfc-d0649cc4e937 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol |
| SMILES (Canonical) | CC(C=CC(C)C(=C)C)C1CCC2C1(CC=C3C24C=CC5(C3(CCC(C5)O)C)OO4)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C |
| InChI | InChI=1S/C28H40O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,19-23,29H,1,9-11,13-14,17H2,2-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1 |
| InChI Key | UUHVMJGTJKDDFG-LEOBWYFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:65733 |
| (3S,5S,8S,10R,13R,14R,17R)-17-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,3,4,10,12,13,14,15,16,17-decahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol |
| CHEMBL515493 |
| Q27134216 |
| (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.5279 | 52.79% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4582 | 45.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8203 | 82.03% |
| P-glycoprotein inhibitior | + | 0.6334 | 63.34% |
| P-glycoprotein substrate | + | 0.5120 | 51.20% |
| CYP3A4 substrate | + | 0.6813 | 68.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.6898 | 68.98% |
| CYP2C9 inhibition | - | 0.8711 | 87.11% |
| CYP2C19 inhibition | - | 0.8670 | 86.70% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.7049 | 70.49% |
| CYP2C8 inhibition | + | 0.4874 | 48.74% |
| CYP inhibitory promiscuity | - | 0.9210 | 92.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5264 | 52.64% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | - | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7103 | 71.03% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7166 | 71.66% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7013 | 70.13% |
| Acute Oral Toxicity (c) | IV | 0.3017 | 30.17% |
| Estrogen receptor binding | + | 0.7523 | 75.23% |
| Androgen receptor binding | + | 0.7345 | 73.45% |
| Thyroid receptor binding | + | 0.6921 | 69.21% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.5487 | 54.87% |
| Honey bee toxicity | - | 0.6779 | 67.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.56% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.32% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.22% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.04% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.82% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.68% | 83.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.27% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.00% | 96.61% |
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 | 11112704 |
| LOTUS | LTS0088656 |
| wikiData | Q27134216 |