(1S,2S,5R,6S,9R,10S,13S,16S,18R)-10,16-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
| Internal ID | 2b336068-71e4-487a-94e1-f1380fb65fe5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,5R,6S,9R,10S,13S,16S,18R)-10,16-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| SMILES (Canonical) | CC(C)CCCC1(C2CCC3(C2(C(C=C4C3CCC5C4(CCC(C5(C)C)O)C)O)C(=O)O1)C)C |
| SMILES (Isomeric) | CC(C)CCC[C@]1([C@@H]2CC[C@@]3([C@]2([C@H](C=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C(=O)O1)C)C |
| InChI | InChI=1S/C30H48O4/c1-18(2)9-8-14-29(7)22-12-16-28(6)19-10-11-21-26(3,4)23(31)13-15-27(21,5)20(19)17-24(32)30(22,28)25(33)34-29/h17-19,21-24,31-32H,8-16H2,1-7H3/t19-,21+,22+,23+,24+,27-,28+,29+,30-/m1/s1 |
| InChI Key | SMBRTMYMIJYKEA-MWVNQFMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,6S,9R,10S,13S,16S,18R)-10,16-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/684b1f60-8118-11ee-b039-8b81ca857544.jpg "2D Structure of (1S,2S,5R,6S,9R,10S,13S,16S,18R)-10,16-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5640 | 56.40% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7724 | 77.24% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9063 | 90.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5257 | 52.57% |
| P-glycoprotein inhibitior | - | 0.4719 | 47.19% |
| P-glycoprotein substrate | - | 0.6225 | 62.25% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.7780 | 77.80% |
| CYP3A4 inhibition | - | 0.5201 | 52.01% |
| CYP2C9 inhibition | - | 0.8675 | 86.75% |
| CYP2C19 inhibition | - | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.9548 | 95.48% |
| CYP1A2 inhibition | - | 0.8025 | 80.25% |
| CYP2C8 inhibition | - | 0.7470 | 74.70% |
| CYP inhibitory promiscuity | - | 0.8171 | 81.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5110 | 51.10% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | + | 0.6585 | 65.85% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4372 | 43.72% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.7688 | 76.88% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8004 | 80.04% |
| Acute Oral Toxicity (c) | I | 0.7195 | 71.95% |
| Estrogen receptor binding | + | 0.7850 | 78.50% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | + | 0.6969 | 69.69% |
| Glucocorticoid receptor binding | + | 0.7713 | 77.13% |
| Aromatase binding | + | 0.7050 | 70.50% |
| PPAR gamma | + | 0.5796 | 57.96% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 96.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.77% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.32% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.10% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.09% | 92.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.72% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.59% | 85.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.49% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.24% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.12% | 96.77% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.11% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.33% | 90.17% |
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 | 162925081 |
| LOTUS | LTS0058370 |
| wikiData | Q105255825 |