7,9,13-Trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol
| Internal ID | a24cd9d6-54b0-4b2e-a48a-8a42db0ae830 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5(C4(C(CC(C5O)O)O)C)O)C)OC16CCC(=C)CO6 |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5(C4(C(CC(C5O)O)O)C)O)C)OC16CCC(=C)CO6 |
| InChI | InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h15-23,28-31H,1,5-13H2,2-4H3 |
| InChI Key | LLALJIDXOPBDFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,9,13-Trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/f947bcc0-85a6-11ee-8af1-87c461f3531c.jpg "2D Structure of 7,9,13-Trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8511 | 85.11% |
| Caco-2 | - | 0.7310 | 73.10% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6415 | 64.15% |
| OATP2B1 inhibitior | - | 0.5782 | 57.82% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6181 | 61.81% |
| P-glycoprotein inhibitior | - | 0.6501 | 65.01% |
| P-glycoprotein substrate | + | 0.5390 | 53.90% |
| CYP3A4 substrate | + | 0.7184 | 71.84% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.9280 | 92.80% |
| CYP2C9 inhibition | - | 0.9146 | 91.46% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.8838 | 88.38% |
| CYP2C8 inhibition | + | 0.4442 | 44.42% |
| CYP inhibitory promiscuity | - | 0.9588 | 95.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5429 | 54.29% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | + | 0.6071 | 60.71% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6926 | 69.26% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8774 | 87.74% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7537 | 75.37% |
| Acute Oral Toxicity (c) | I | 0.5112 | 51.12% |
| Estrogen receptor binding | + | 0.6277 | 62.77% |
| Androgen receptor binding | + | 0.7204 | 72.04% |
| Thyroid receptor binding | + | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.6719 | 67.19% |
| Aromatase binding | + | 0.7972 | 79.72% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.6961 | 69.61% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.36% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.07% | 96.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.29% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.12% | 98.35% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.12% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.03% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.80% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.75% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.23% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.06% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.81% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.03% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.49% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13829634 |
| LOTUS | LTS0204250 |
| wikiData | Q105153390 |