3b,15a-Diacetoxylanosta-8,24-dien-26-oic acid
| Internal ID | 7bb9976b-139c-4352-89f9-c69770d65e76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E)-6-[(3S,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C34H52O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12,20,26-29H,10-11,13-19H2,1-9H3,(H,37,38)/b21-12+/t20?,26-,27?,28+,29+,32-,33-,34-/m1/s1 |
| InChI Key | FFHZCNIREJAVOS-UTAGODHDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H52O6 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7479 | 74.79% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.7190 | 71.90% |
| OATP1B1 inhibitior | - | 0.4470 | 44.70% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | + | 0.8135 | 81.35% |
| P-glycoprotein substrate | - | 0.6975 | 69.75% |
| CYP3A4 substrate | + | 0.6785 | 67.85% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.9167 | 91.67% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7449 | 74.49% |
| CYP2C8 inhibition | + | 0.4797 | 47.97% |
| CYP inhibitory promiscuity | - | 0.8075 | 80.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6786 | 67.86% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5103 | 51.03% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5003 | 50.03% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8293 | 82.93% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.7232 | 72.32% |
| Androgen receptor binding | + | 0.7382 | 73.82% |
| Thyroid receptor binding | + | 0.5527 | 55.27% |
| Glucocorticoid receptor binding | + | 0.8385 | 83.85% |
| Aromatase binding | + | 0.8174 | 81.74% |
| PPAR gamma | + | 0.6908 | 69.08% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.41% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.23% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.89% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.04% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.36% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.24% | 94.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.31% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.65% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.65% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.02% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.92% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.03% | 82.69% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.01% | 95.71% |
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 | 139585073 |
| LOTUS | LTS0134338 |
| wikiData | Q77382499 |