Lanost-8-en-26-Oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)-
| Internal ID | 78607de2-9ec4-4db6-912d-2b333675e4e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37) |
| InChI Key | RERVSJVGWKIGTJ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| RefChem:351062 |
| Lanost-8-en-26-oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)- |
| Lanost-8-en-26-Oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)-(9ci) |
| GanodericAcidC2 |
| C30H46O7 |
| DTXSID701164424 |
| AKOS037514653 |
| FG74203 |
| CID 57396771 |
| 3,7,15-Trihydroxy-11,23-dioxolanost-8-en-26-oic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6831 | 68.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | - | 0.4889 | 48.89% |
| P-glycoprotein inhibitior | - | 0.5319 | 53.19% |
| P-glycoprotein substrate | - | 0.5811 | 58.11% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | - | 0.6412 | 64.12% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.5744 | 57.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5358 | 53.58% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8235 | 82.35% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6589 | 65.89% |
| Androgen receptor binding | + | 0.7128 | 71.28% |
| Thyroid receptor binding | + | 0.5892 | 58.92% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | + | 0.7257 | 72.57% |
| PPAR gamma | + | 0.5706 | 57.06% |
| Honey bee toxicity | - | 0.7754 | 77.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1825 | P01375 | TNF-alpha |
8.39 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.26% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 93.26% | 88.84% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.22% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.88% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.79% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.66% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.12% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.11% | 96.38% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.73% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.44% | 97.50% |
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 | 14109393 |
| LOTUS | LTS0258746 |
| wikiData | Q104196528 |