(3R,5S,8S,9R,10S,13S,17S)-4,4,10,13,17-pentamethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthrene-3,9-diol
| Internal ID | 2ab37c89-84cd-4027-ab2a-5469a09ce1a9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3R,5S,8S,9R,10S,13S,17S)-4,4,10,13,17-pentamethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthrene-3,9-diol |
| SMILES (Canonical) | CC(C=CC=C(C)C)C1(CC=C2C1(CCC3(C2CCC4C3(CCC(C4(C)C)O)C)O)C)C |
| SMILES (Isomeric) | C[C@H](/C=C\C=C(C)C)[C@@]1(CC=C2[C@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C |
| InChI | InChI=1S/C30H48O2/c1-20(2)10-9-11-21(3)27(6)16-14-22-23-12-13-24-26(4,5)25(31)15-17-29(24,8)30(23,32)19-18-28(22,27)7/h9-11,14,21,23-25,31-32H,12-13,15-19H2,1-8H3/b11-9-/t21-,23+,24+,25-,27+,28-,29+,30-/m1/s1 |
| InChI Key | AAAKMEGSCBCTHX-OUWACTBKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL470033 |
![2D Structure of (3R,5S,8S,9R,10S,13S,17S)-4,4,10,13,17-pentamethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthrene-3,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/47e22250-7f08-11ee-a048-8db8a9cf6017.jpg "2D Structure of (3R,5S,8S,9R,10S,13S,17S)-4,4,10,13,17-pentamethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthrene-3,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5126 | 51.26% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9376 | 93.76% |
| P-glycoprotein inhibitior | - | 0.4795 | 47.95% |
| P-glycoprotein substrate | - | 0.6201 | 62.01% |
| CYP3A4 substrate | + | 0.6307 | 63.07% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | + | 0.4557 | 45.57% |
| CYP inhibitory promiscuity | - | 0.6675 | 66.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | + | 0.5919 | 59.19% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7840 | 78.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8368 | 83.68% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6135 | 61.35% |
| skin sensitisation | + | 0.5268 | 52.68% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8309 | 83.09% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.8293 | 82.93% |
| Androgen receptor binding | + | 0.6729 | 67.29% |
| Thyroid receptor binding | + | 0.7529 | 75.29% |
| Glucocorticoid receptor binding | + | 0.7162 | 71.62% |
| Aromatase binding | + | 0.7262 | 72.62% |
| PPAR gamma | + | 0.6137 | 61.37% |
| Honey bee toxicity | - | 0.7747 | 77.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 96.22% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.06% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.13% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.03% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.40% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.36% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.36% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.64% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.01% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44559176 |
| LOTUS | LTS0017547 |
| wikiData | Q104907782 |