(1R,2R,5R,8S,9S,12S,13R,14S,15R,16R,17S,20R,21R,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione
| Internal ID | c0498b47-e8a5-4c5b-a4ce-c6d678128a7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1R,2R,5R,8S,9S,12S,13R,14S,15R,16R,17S,20R,21R,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O7/c1-11-15-7-9-28(5,34)21-17(23(15)36-26(11)32)13(3)20-18(21)19-22(31)14(4)30(20)24(19)29(6,35)10-8-16-12(2)27(33)37-25(16)30/h11-12,14-16,18-21,23-25,34-35H,7-10H2,1-6H3/t11-,12+,14-,15-,16+,18-,19-,20-,21-,23+,24-,25-,28-,29-,30+/m0/s1 |
| InChI Key | IZSZKQWJVIKEFE-WFZINGQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2R,5R,8S,9S,12S,13R,14S,15R,16R,17S,20R,21R,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione](https://plantaedb.com/storage/docs/compounds/2023/11/015ba4c0-82dd-11ee-851b-b3a37da2fbee.jpg "2D Structure of (1R,2R,5R,8S,9S,12S,13R,14S,15R,16R,17S,20R,21R,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6907 | 69.07% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7157 | 71.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | + | 0.6309 | 63.09% |
| P-glycoprotein inhibitior | + | 0.6247 | 62.47% |
| P-glycoprotein substrate | - | 0.5313 | 53.13% |
| CYP3A4 substrate | + | 0.6631 | 66.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.7929 | 79.29% |
| CYP2C9 inhibition | - | 0.8748 | 87.48% |
| CYP2C19 inhibition | - | 0.9579 | 95.79% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.6427 | 64.27% |
| CYP2C8 inhibition | - | 0.6586 | 65.86% |
| CYP inhibitory promiscuity | - | 0.9517 | 95.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4301 | 43.01% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | + | 0.5600 | 56.00% |
| Skin corrosion | - | 0.7843 | 78.43% |
| Ames mutagenesis | - | 0.6530 | 65.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4513 | 45.13% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7319 | 73.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8351 | 83.51% |
| Acute Oral Toxicity (c) | III | 0.5043 | 50.43% |
| Estrogen receptor binding | + | 0.7944 | 79.44% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.7025 | 70.25% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.7726 | 77.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9427 | 94.27% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.57% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.11% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.14% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.53% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.66% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.94% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.05% | 94.42% |
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 | 162972318 |
| LOTUS | LTS0096428 |
| wikiData | Q105123457 |