(3S,5S,9R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 2db5db9b-357d-47fa-8fc2-ef690d9b5ae5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,9R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C |
| InChI | InChI=1S/C28H46O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h7,9,11,19-24,29H,8,10,12-18H2,1-6H3/b9-7+/t20-,21+,22+,23-,24+,26+,27-,28+/m1/s1 |
| InChI Key | OIQNVPOUBYNZBG-MQMITTKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5S,9R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7302d7b0-858b-11ee-9619-6bcd1a41faa0.jpg "2D Structure of (3S,5S,9R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6779 | 67.79% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 0.8657 | 86.57% |
| OATP1B1 inhibitior | + | 0.8007 | 80.07% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7998 | 79.98% |
| P-glycoprotein inhibitior | - | 0.5674 | 56.74% |
| P-glycoprotein substrate | - | 0.5363 | 53.63% |
| CYP3A4 substrate | + | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6932 | 69.32% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5348 | 53.48% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7616 | 76.16% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.8185 | 81.85% |
| Androgen receptor binding | + | 0.7286 | 72.86% |
| Thyroid receptor binding | + | 0.7240 | 72.40% |
| Glucocorticoid receptor binding | + | 0.7987 | 79.87% |
| Aromatase binding | + | 0.5601 | 56.01% |
| PPAR gamma | - | 0.4838 | 48.38% |
| Honey bee toxicity | - | 0.8065 | 80.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.80% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.19% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.76% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.75% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.58% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.23% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.12% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.62% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163027769 |
| LOTUS | LTS0239939 |
| wikiData | Q105192675 |