(1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
| Internal ID | a5e0e208-ffa1-4393-8a40-62ab8bd4410b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h8-9,13,16-17,19-24,30H,7,10-12,14-15,18H2,1-6H3/b9-8+/t20-,21+,22+,23-,24-,26-,27-,28-,29+/m1/s1 |
| InChI Key | YXXHYKUZOXXRTH-GUAMEHLRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/bd4d9320-8551-11ee-99f2-e554837c295d.jpg "2D Structure of (1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-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 | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5136 | 51.36% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4896 | 48.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8529 | 85.29% |
| P-glycoprotein inhibitior | + | 0.6471 | 64.71% |
| P-glycoprotein substrate | + | 0.5576 | 55.76% |
| CYP3A4 substrate | + | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.6213 | 62.13% |
| CYP2C9 inhibition | - | 0.8649 | 86.49% |
| CYP2C19 inhibition | - | 0.8614 | 86.14% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.8550 | 85.50% |
| CYP2C8 inhibition | + | 0.4630 | 46.30% |
| CYP inhibitory promiscuity | - | 0.7598 | 75.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9520 | 95.20% |
| Skin irritation | - | 0.6112 | 61.12% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6750 | 67.50% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.6902 | 69.02% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8573 | 85.73% |
| Acute Oral Toxicity (c) | III | 0.3462 | 34.62% |
| Estrogen receptor binding | + | 0.8470 | 84.70% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.7069 | 70.69% |
| Glucocorticoid receptor binding | + | 0.7491 | 74.91% |
| Aromatase binding | + | 0.6142 | 61.42% |
| PPAR gamma | + | 0.5668 | 56.68% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9692 | 96.92% |
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 | 98.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.69% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.39% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.82% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.89% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.50% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.46% | 96.77% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.14% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.38% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 84.18% | 96.85% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.69% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.98% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.93% | 97.79% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.75% | 83.10% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.27% | 99.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.13% | 92.86% |
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 | 14394136 |
| LOTUS | LTS0110524 |
| wikiData | Q105368266 |