(1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one
| Internal ID | 20c6bdc1-ae9c-4af5-8dcd-d764c9c92e4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h11,14-17,19-22,24,28-29H,5-10,12-13H2,1-4H3/t14-,15+,16+,17-,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1 |
| InChI Key | LXLRCWVAWYFQIU-BOJOXNMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd50dc70-855b-11ee-8280-9baa7993b321.jpg "2D Structure of (1S,2S,4S,5'R,6R,7S,8R,9S,13S,15R,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9693 | 96.93% |
| Caco-2 | - | 0.5250 | 52.50% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8694 | 86.94% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5432 | 54.32% |
| P-glycoprotein inhibitior | - | 0.5054 | 50.54% |
| P-glycoprotein substrate | - | 0.5070 | 50.70% |
| CYP3A4 substrate | + | 0.7019 | 70.19% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.8710 | 87.10% |
| CYP2C9 inhibition | - | 0.9313 | 93.13% |
| CYP2C19 inhibition | - | 0.9388 | 93.88% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.8840 | 88.40% |
| CYP2C8 inhibition | + | 0.4508 | 45.08% |
| CYP inhibitory promiscuity | - | 0.9661 | 96.61% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4653 | 46.53% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | + | 0.6603 | 66.03% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4188 | 41.88% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6937 | 69.37% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.7726 | 77.26% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | + | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | + | 0.8102 | 81.02% |
| Aromatase binding | + | 0.6897 | 68.97% |
| PPAR gamma | - | 0.5274 | 52.74% |
| Honey bee toxicity | - | 0.6256 | 62.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 96.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.97% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.86% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.28% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.22% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.77% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.92% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.35% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.68% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.02% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.76% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.22% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.01% | 86.00% |
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 | 10411216 |
| LOTUS | LTS0046729 |
| wikiData | Q105158922 |