(1S,2R,4aS,6aS,6aS,6bR,8aS,10S,12R,12aR,14bS)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | 20cef5b2-db77-47e6-a1eb-b2b8bbc0168c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4aS,6aS,6aS,6bR,8aS,10S,12R,12aR,14bS)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(CC(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| InChI | InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-27(5)19(24(30)18(17)2)8-9-21-28(27,6)12-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21+,22+,23-,24+,27-,28-,29+,30+/m1/s1 |
| InChI Key | IONFWKSMWBHQIK-KQFOHDOJSA-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) | 77.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5183 | 51.83% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8089 | 80.89% |
| OATP2B1 inhibitior | - | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | - | 0.5700 | 57.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.7843 | 78.43% |
| P-glycoprotein inhibitior | - | 0.8687 | 86.87% |
| P-glycoprotein substrate | - | 0.7303 | 73.03% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8467 | 84.67% |
| CYP2C9 inhibition | - | 0.8530 | 85.30% |
| CYP2C19 inhibition | - | 0.9058 | 90.58% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | + | 0.5311 | 53.11% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | + | 0.6229 | 62.29% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.8564 | 85.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5140 | 51.40% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5084 | 50.84% |
| skin sensitisation | - | 0.6081 | 60.81% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7421 | 74.21% |
| Acute Oral Toxicity (c) | I | 0.7720 | 77.20% |
| Estrogen receptor binding | + | 0.6539 | 65.39% |
| Androgen receptor binding | + | 0.7298 | 72.98% |
| Thyroid receptor binding | + | 0.6684 | 66.84% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.6494 | 64.94% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.7991 | 79.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 93.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.55% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.88% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.62% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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