6-[6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
| Internal ID | b587bc3a-41d1-4a64-b9c9-1a6bab6f8562 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CCC(=C(C)C)C3CCCO)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CCC(=C(C)C)C3CCCO)C)C)C |
| InChI | InChI=1S/C30H50O3/c1-20(2)23-13-14-26-28(5,25(23)12-9-19-31)17-18-29(6)24(15-16-30(26,29)7)21(3)10-8-11-22(4)27(32)33/h11,21,24-26,31H,8-10,12-19H2,1-7H3,(H,32,33) |
| InChI Key | CZJIGFJHVBSALM-UHFFFAOYSA-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) | 57.50 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/75c7a380-8029-11ee-8493-d73a0185a4b3.jpg "2D Structure of 6-[6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.5338 | 53.38% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7159 | 71.59% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8236 | 82.36% |
| OATP1B3 inhibitior | + | 0.8628 | 86.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6343 | 63.43% |
| BSEP inhibitior | + | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | + | 0.5986 | 59.86% |
| P-glycoprotein substrate | - | 0.5680 | 56.80% |
| CYP3A4 substrate | + | 0.6600 | 66.00% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.9158 | 91.58% |
| CYP3A4 inhibition | - | 0.7872 | 78.72% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.9237 | 92.37% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.9106 | 91.06% |
| CYP2C8 inhibition | - | 0.5624 | 56.24% |
| CYP inhibitory promiscuity | - | 0.7214 | 72.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.6369 | 63.69% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6496 | 64.96% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5689 | 56.89% |
| skin sensitisation | - | 0.5764 | 57.64% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7170 | 71.70% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8650 | 86.50% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | + | 0.8319 | 83.19% |
| Androgen receptor binding | + | 0.7911 | 79.11% |
| Thyroid receptor binding | + | 0.6808 | 68.08% |
| Glucocorticoid receptor binding | + | 0.8468 | 84.68% |
| Aromatase binding | + | 0.8016 | 80.16% |
| PPAR gamma | + | 0.6989 | 69.89% |
| Honey bee toxicity | - | 0.8527 | 85.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.42% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.94% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.14% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.01% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.26% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.77% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.37% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.02% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.58% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.28% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.56% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.23% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.74% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.17% | 94.08% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.71% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.17% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.93% | 98.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.24% | 100.00% |
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 | 78092697 |
| LOTUS | LTS0264279 |
| wikiData | Q103818202 |