Inonotsutriol A
| Internal ID | 195bc434-df98-4be4-b6c2-5d0f31bc2d41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-17-[(1R,2R,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C5CCC(C5O)C(C)(C)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCC3=C([C@@]1(CC[C@@H]2[C@H]4CC[C@@H]([C@@H]4O)C(C)(C)O)C)CC[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C |
| InChI | InChI=1S/C30H50O3/c1-26(2)23-11-10-21-20(28(23,5)15-14-24(26)31)13-17-29(6)19(12-16-30(21,29)7)18-8-9-22(25(18)32)27(3,4)33/h18-19,22-25,31-33H,8-17H2,1-7H3/t18-,19-,22+,23+,24+,25-,28-,29-,30+/m1/s1 |
| InChI Key | GYYKDEKKJBJCPY-UFZMFPMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.5460 | 54.60% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6252 | 62.52% |
| OATP2B1 inhibitior | - | 0.7201 | 72.01% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6183 | 61.83% |
| P-glycoprotein inhibitior | - | 0.6681 | 66.81% |
| P-glycoprotein substrate | - | 0.8014 | 80.14% |
| CYP3A4 substrate | + | 0.6784 | 67.84% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8966 | 89.66% |
| CYP2C9 inhibition | - | 0.8397 | 83.97% |
| CYP2C19 inhibition | - | 0.8127 | 81.27% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8586 | 85.86% |
| CYP2C8 inhibition | + | 0.6463 | 64.63% |
| CYP inhibitory promiscuity | - | 0.6610 | 66.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | + | 0.5164 | 51.64% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6828 | 68.28% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.6873 | 68.73% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8021 | 80.21% |
| Acute Oral Toxicity (c) | I | 0.7253 | 72.53% |
| Estrogen receptor binding | + | 0.7554 | 75.54% |
| Androgen receptor binding | + | 0.8184 | 81.84% |
| Thyroid receptor binding | + | 0.6606 | 66.06% |
| Glucocorticoid receptor binding | + | 0.8199 | 81.99% |
| Aromatase binding | + | 0.6720 | 67.20% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7848 | 78.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 93.30% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.88% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.22% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.01% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.13% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.18% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.79% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.42% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102520588 |
| LOTUS | LTS0196628 |
| wikiData | Q77520276 |