(1R,3S,3aR,3bR,5aS,6S,9aR,9bR,11aR)-3a,11a-dihydroxy-1,3-dimethoxy-3b,6,9a-trimethyl-3,4,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[2,1-e][2]benzofuran-6-carboxylic acid
| Internal ID | 854c1b0b-a4b9-44fa-aa49-2e90668cc710 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 4-carboxy steroids |
| IUPAC Name | (1R,3S,3aR,3bR,5aS,6S,9aR,9bR,11aR)-3a,11a-dihydroxy-1,3-dimethoxy-3b,6,9a-trimethyl-3,4,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[2,1-e][2]benzofuran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O7/c1-18-9-6-10-19(2,15(23)24)13(18)7-11-20(3)14(18)8-12-21(25)16(27-4)29-17(28-5)22(20,21)26/h13-14,16-17,25-26H,6-12H2,1-5H3,(H,23,24)/t13-,14+,16+,17-,18-,19-,20+,21-,22+/m0/s1 |
| InChI Key | SAZREVKRZBBRGR-HHVDGZQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36O7 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,3S,3aR,3bR,5aS,6S,9aR,9bR,11aR)-3a,11a-dihydroxy-1,3-dimethoxy-3b,6,9a-trimethyl-3,4,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[2,1-e][2]benzofuran-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b2345000-86b4-11ee-9826-c7bfe3d91a11.jpg "2D Structure of (1R,3S,3aR,3bR,5aS,6S,9aR,9bR,11aR)-3a,11a-dihydroxy-1,3-dimethoxy-3b,6,9a-trimethyl-3,4,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[2,1-e][2]benzofuran-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | + | 0.4936 | 49.36% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6863 | 68.63% |
| OATP2B1 inhibitior | - | 0.7240 | 72.40% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.8446 | 84.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.6553 | 65.53% |
| P-glycoprotein inhibitior | - | 0.7610 | 76.10% |
| P-glycoprotein substrate | - | 0.8280 | 82.80% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.6778 | 67.78% |
| CYP2C9 inhibition | - | 0.8245 | 82.45% |
| CYP2C19 inhibition | - | 0.7769 | 77.69% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.6065 | 60.65% |
| CYP2C8 inhibition | - | 0.7657 | 76.57% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9228 | 92.28% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6609 | 66.09% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7334 | 73.34% |
| skin sensitisation | - | 0.8937 | 89.37% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5304 | 53.04% |
| Acute Oral Toxicity (c) | I | 0.3287 | 32.87% |
| Estrogen receptor binding | + | 0.7773 | 77.73% |
| Androgen receptor binding | + | 0.6955 | 69.55% |
| Thyroid receptor binding | + | 0.6508 | 65.08% |
| Glucocorticoid receptor binding | + | 0.7009 | 70.09% |
| Aromatase binding | + | 0.7814 | 78.14% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.8771 | 87.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9356 | 93.56% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.83% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.39% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.10% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.96% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.96% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.44% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.17% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.68% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.29% | 92.62% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.29% | 95.52% |
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 | 163028341 |
| LOTUS | LTS0111041 |
| wikiData | Q105249256 |