(1R,2R,6R,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
| Internal ID | cf196d3a-689c-4096-bfeb-0877f377bb04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | (1R,2R,6R,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O9/c1-12(2)25-19(30)14(4)26-16-10-13(3)18(29)24(16,32)22(31)23(11-28)20(33-23)17(26)21(25)34-27(35-25,36-26)15-8-6-5-7-9-15/h5-10,14,16-17,19-22,28,30-32H,1,11H2,2-4H3/t14-,16-,17+,19-,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 |
| InChI Key | ATCCMDINGQUBOE-PPQKAPFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O9 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2R,6R,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2843a5d0-8137-11ee-83a6-67fc42a63a3a.jpg "2D Structure of (1R,2R,6R,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8477 | 84.77% |
| Caco-2 | - | 0.7664 | 76.64% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6876 | 68.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7172 | 71.72% |
| P-glycoprotein inhibitior | - | 0.4364 | 43.64% |
| P-glycoprotein substrate | - | 0.5955 | 59.55% |
| CYP3A4 substrate | + | 0.6319 | 63.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.6936 | 69.36% |
| CYP2C9 inhibition | - | 0.8050 | 80.50% |
| CYP2C19 inhibition | - | 0.7594 | 75.94% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | + | 0.4880 | 48.80% |
| CYP inhibitory promiscuity | - | 0.6803 | 68.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3757 | 37.57% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8042 | 80.42% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8183 | 81.83% |
| Acute Oral Toxicity (c) | III | 0.3955 | 39.55% |
| Estrogen receptor binding | + | 0.7550 | 75.50% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | + | 0.6892 | 68.92% |
| Glucocorticoid receptor binding | + | 0.6566 | 65.66% |
| Aromatase binding | + | 0.6928 | 69.28% |
| PPAR gamma | + | 0.5776 | 57.76% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9488 | 94.88% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.09% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.40% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.23% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.85% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.66% | 94.75% |
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 | 162931402 |
| LOTUS | LTS0098135 |
| wikiData | Q104918291 |