(1R,2R,5R,5'R,6R,9'R,10'R,13R,13'R,17S,17'R)-6,17'-bis[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5,10',13'-tetramethylspiro[18-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-9,14(19)-diene-17,4'-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one
| Internal ID | 2ec796e1-1b5f-40fb-9956-c48703f65814 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | (1R,2R,5R,5'R,6R,9'R,10'R,13R,13'R,17S,17'R)-6,17'-bis[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5,10',13'-tetramethylspiro[18-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-9,14(19)-diene-17,4'-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H92O2/c1-35(2)37(5)13-15-39(7)44-20-22-46-41-17-19-48-43-25-34-58(60-51(43)28-32-56(48,11)49(41)26-30-54(44,46)9)52-24-18-42-47-23-21-45(40(8)16-14-38(6)36(3)4)55(47,10)31-27-50(42)57(52,12)33-29-53(58)59/h35-40,44-45,48-50,52H,13-34H2,1-12H3/t37-,38-,39-,40-,44-,45-,48+,49+,50+,52-,54-,55-,56+,57-,58+/m1/s1 |
| InChI Key | PGBNJFFPSSDTCU-MPRMNCNDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H92O2 |
| Molecular Weight | 821.30 g/mol |
| Exact Mass | 820.70973217 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 16.10 |
| Atomic LogP (AlogP) | 16.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1R,2R,5R,5'R,6R,9'R,10'R,13R,13'R,17S,17'R)-6,17'-bis[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5,10',13'-tetramethylspiro[18-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-9,14(19)-diene-17,4'-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one](https://plantaedb.com/storage/docs/compounds/2023/11/954fbe50-85b9-11ee-afcc-73ac831b2eea.jpg "2D Structure of (1R,2R,5R,5'R,6R,9'R,10'R,13R,13'R,17S,17'R)-6,17'-bis[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5,10',13'-tetramethylspiro[18-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-9,14(19)-diene-17,4'-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.8403 | 84.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5985 | 59.85% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.7717 | 77.17% |
| P-glycoprotein substrate | - | 0.5782 | 57.82% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.8153 | 81.53% |
| CYP2C9 inhibition | - | 0.9079 | 90.79% |
| CYP2C19 inhibition | - | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.7730 | 77.30% |
| CYP2C8 inhibition | - | 0.6719 | 67.19% |
| CYP inhibitory promiscuity | - | 0.7083 | 70.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.5283 | 52.83% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3709 | 37.09% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6193 | 61.93% |
| skin sensitisation | + | 0.5363 | 53.63% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4581 | 45.81% |
| Acute Oral Toxicity (c) | III | 0.7337 | 73.37% |
| Estrogen receptor binding | + | 0.8078 | 80.78% |
| Androgen receptor binding | + | 0.7755 | 77.55% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.7947 | 79.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.49% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.22% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.29% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.08% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.46% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.39% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.44% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.11% | 95.89% |
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 | 23427708 |
| LOTUS | LTS0033043 |
| wikiData | Q105208295 |