[(1S,2S,3S,4R,7S,8E,10E,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
| Internal ID | 918243f6-3dcc-41d8-ab04-0a160aded65e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4R,7S,8E,10E,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O15/c1-13-27(37)45-21-10-19(11-31)8-9-20(40-14(2)32)28(7)23(26(30(13,21)38)44-18(6)36)29(12-39-29)25(43-17(5)35)22(41-15(3)33)24(28)42-16(4)34/h8-10,13,20-26,31,38H,11-12H2,1-7H3/b9-8+,19-10+/t13-,20-,21-,22+,23+,24-,25+,26-,28+,29-,30-/m0/s1 |
| InChI Key | YRIFCYVSONYKSX-CNDOHWSASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O15 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,8E,10E,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6de18080-8767-11ee-8b29-d5580432a78b.jpg "2D Structure of [(1S,2S,3S,4R,7S,8E,10E,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-3-hydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9323 | 93.23% |
| Caco-2 | - | 0.7754 | 77.54% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7204 | 72.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | + | 0.8484 | 84.84% |
| P-glycoprotein substrate | + | 0.5880 | 58.80% |
| CYP3A4 substrate | + | 0.6721 | 67.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.8106 | 81.06% |
| CYP2C19 inhibition | - | 0.8045 | 80.45% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.7807 | 78.07% |
| CYP2C8 inhibition | - | 0.7172 | 71.72% |
| CYP inhibitory promiscuity | - | 0.6841 | 68.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Danger | 0.4330 | 43.30% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.6821 | 68.21% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5084 | 50.84% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5393 | 53.93% |
| skin sensitisation | - | 0.6986 | 69.86% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7951 | 79.51% |
| Acute Oral Toxicity (c) | III | 0.4897 | 48.97% |
| Estrogen receptor binding | + | 0.8039 | 80.39% |
| Androgen receptor binding | + | 0.6549 | 65.49% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.6298 | 62.98% |
| PPAR gamma | + | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8302 | 83.02% |
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 | 96.23% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.86% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.37% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.22% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.16% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.58% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.52% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.23% | 89.63% |
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 | 163194863 |
| LOTUS | LTS0107926 |
| wikiData | Q105352808 |