17,24-Epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane
| Internal ID | 3e55cc60-2ebd-4cf9-9f04-7ec159d0683f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids |
| IUPAC Name | 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O7/c1-26(2,35)20-11-15-30(7)21(28(20,5)14-13-23(32)33)10-9-19-24-31(25(34)37-8,18-17-29(19,30)6)16-12-22(38-24)27(3,4)36/h19-22,24,35-36H,9-18H2,1-8H3,(H,32,33)/t19-,20+,21-,22+,24-,28+,29-,30-,31+/m1/s1 |
| InChI Key | DRHYLVNJSZLPMV-IOXGOOADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O7 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEBI:70462 |
| Q27138799 |
| 3-[(3S,4aR,4bS,6aR,7R,8R,10aR,10bR,12aR)-3,8-bis(2-hydroxypropan-2-yl)-12a-methoxycarbonyl-7,10a,10b-trimethyl-2,3,4a,4b,5,6,6a,8,9,10,11,12-dodecahydro-1H-naphtho[1,2-h]chromen-7-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9008 | 90.08% |
| Caco-2 | - | 0.6958 | 69.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7709 | 77.09% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.8633 | 86.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8558 | 85.58% |
| P-glycoprotein inhibitior | - | 0.4738 | 47.38% |
| P-glycoprotein substrate | - | 0.6426 | 64.26% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.6521 | 65.21% |
| CYP2C9 inhibition | - | 0.8288 | 82.88% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.7940 | 79.40% |
| CYP2C8 inhibition | + | 0.6180 | 61.80% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7496 | 74.96% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.7182 | 71.82% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5545 | 55.45% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5353 | 53.53% |
| skin sensitisation | - | 0.8424 | 84.24% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7077 | 70.77% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8077 | 80.77% |
| Acute Oral Toxicity (c) | III | 0.5008 | 50.08% |
| Estrogen receptor binding | + | 0.7428 | 74.28% |
| Androgen receptor binding | + | 0.7019 | 70.19% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.7552 | 75.52% |
| PPAR gamma | + | 0.7013 | 70.13% |
| Honey bee toxicity | - | 0.7511 | 75.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9343 | 93.43% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.99% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.81% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.21% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.22% | 97.25% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.87% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.18% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.38% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.93% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.67% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.49% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.02% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.16% | 96.77% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.66% | 97.86% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.63% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.59% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.56% | 94.33% |
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