Cyclopenta(4,5)cyclooct(1,2-f)indene-6-carboxaldehyde, 1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydro-10-(1-methylethyl)-3,7a,12-trimethyl-2-(beta-D-xylopyranosyloxy)-, (2S-(2-alpha,3-beta,3a-beta,6a-alpha,7a-alpha,10-beta,10a-beta,11a-beta))-
| Internal ID | 6df69496-bfa2-4463-a891-51c7cc0e2142 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2Z,5S,6S,7S,9E,11S,13R,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde |
| SMILES (Canonical) | CC1C2CC=C(C3CC4(CCC(C4CC3C(=C2CC1OC5C(C(C(CO5)O)O)O)C)C(C)C)C)C=O |
| SMILES (Isomeric) | C[C@H]1[C@@H]/2C/C=C(\[C@H]3C[C@]4(CC[C@H]([C@@H]4C[C@@H]3/C(=C2/C[C@@H]1O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)/C)C(C)C)C)/C=O |
| InChI | InChI=1S/C30H46O6/c1-15(2)19-8-9-30(5)12-23-18(13-31)6-7-20-17(4)26(11-22(20)16(3)21(23)10-24(19)30)36-29-28(34)27(33)25(32)14-35-29/h6,13,15,17,19-21,23-29,32-34H,7-12,14H2,1-5H3/b18-6-,22-16-/t17-,19-,20-,21+,23+,24-,25+,26-,27-,28+,29-,30+/m0/s1 |
| InChI Key | PGDQFMJGCJTDBU-XKRAMSRFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Cyclopenta(4,5)cyclooct(1,2-f)indene-6-carboxaldehyde, 1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydro-10-(1-methylethyl)-3,7a,12-trimethyl-2-(beta-D-xylopyranosyloxy)-, (2S-(2-alpha,3-beta,3a-beta,6a-alpha,7a-alpha,10-beta,10a-beta,11a-beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9314 | 93.14% |
| Caco-2 | - | 0.7890 | 78.90% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8547 | 85.47% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.8647 | 86.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7318 | 73.18% |
| BSEP inhibitior | + | 0.5769 | 57.69% |
| P-glycoprotein inhibitior | - | 0.4796 | 47.96% |
| P-glycoprotein substrate | + | 0.6243 | 62.43% |
| CYP3A4 substrate | + | 0.7135 | 71.35% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.8215 | 82.15% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.7958 | 79.58% |
| CYP2C8 inhibition | + | 0.6251 | 62.51% |
| CYP inhibitory promiscuity | - | 0.9411 | 94.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9561 | 95.61% |
| Skin irritation | + | 0.5181 | 51.81% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7179 | 71.79% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6172 | 61.72% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8411 | 84.11% |
| Acute Oral Toxicity (c) | III | 0.5159 | 51.59% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | + | 0.7179 | 71.79% |
| Thyroid receptor binding | - | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.7772 | 77.72% |
| Aromatase binding | + | 0.5385 | 53.85% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6337 | 63.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 | 95.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.40% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.81% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.93% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.32% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.87% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.96% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.58% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.93% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.82% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.97% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.09% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.44% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.76% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.83% | 94.00% |
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 | 6440836 |
| LOTUS | LTS0100596 |
| wikiData | Q104666891 |