2'-[(3,4-Dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9'-formyl-2,5'-dimethyl-12'-oxospiro[cyclopropane-1,13'-tetracyclo[7.4.0.02,11.04,8]tridecane]-1'-carboxylic acid
| Internal ID | bbea764b-387f-4733-aa37-c0c081fd875f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2'-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9'-formyl-2,5'-dimethyl-12'-oxospiro[cyclopropane-1,13'-tetracyclo[7.4.0.02,11.04,8]tridecane]-1'-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O9/c1-12-5-6-16-15(12)8-25(11-35-22-19(30)18(29)20(34-4)14(3)36-22)17-9-24(16,10-28)27(25,23(32)33)26(21(17)31)7-13(26)2/h10,12-20,22,29-30H,5-9,11H2,1-4H3,(H,32,33) |
| InChI Key | ZWLFXQBROGMQDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O9 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2'-[(3,4-Dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9'-formyl-2,5'-dimethyl-12'-oxospiro[cyclopropane-1,13'-tetracyclo[7.4.0.02,11.04,8]tridecane]-1'-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c4875d30-8396-11ee-8cc5-1dea9c759d37.jpg "2D Structure of 2'-[(3,4-Dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9'-formyl-2,5'-dimethyl-12'-oxospiro[cyclopropane-1,13'-tetracyclo[7.4.0.02,11.04,8]tridecane]-1'-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7052 | 70.52% |
| Caco-2 | - | 0.7149 | 71.49% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7605 | 76.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6573 | 65.73% |
| P-glycoprotein inhibitior | - | 0.5493 | 54.93% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.8797 | 87.97% |
| CYP2C9 inhibition | - | 0.7757 | 77.57% |
| CYP2C19 inhibition | - | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.6991 | 69.91% |
| CYP2C8 inhibition | + | 0.5508 | 55.08% |
| CYP inhibitory promiscuity | - | 0.9270 | 92.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7216 | 72.16% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.6821 | 68.21% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6269 | 62.69% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5700 | 57.00% |
| skin sensitisation | - | 0.9044 | 90.44% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7611 | 76.11% |
| Acute Oral Toxicity (c) | I | 0.4519 | 45.19% |
| Estrogen receptor binding | + | 0.7116 | 71.16% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | - | 0.5087 | 50.87% |
| Glucocorticoid receptor binding | + | 0.5995 | 59.95% |
| Aromatase binding | + | 0.6668 | 66.68% |
| PPAR gamma | + | 0.5667 | 56.67% |
| Honey bee toxicity | - | 0.7731 | 77.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 97.91% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.30% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.57% | 90.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.83% | 97.36% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.13% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.75% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.76% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.64% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.05% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.91% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.89% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.44% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.69% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
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 | 162930347 |
| LOTUS | LTS0075975 |
| wikiData | Q104202864 |