(3S,4S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ffa54561-1b3e-4f90-b416-a72b251c872a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (3S,4S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C(CCC2(C1=CCC3C2CCC4(C3CCC4C(C)C=C(C)C(C)C(C)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)/C=C(\C)/[C@H](C)C(C)C)C)C)O |
| InChI | InChI=1S/C30H50O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h10,17-18,20-24,26-28,31H,9,11-16H2,1-8H3/b19-17+/t20-,21-,22+,23+,24-,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | KKKWOWHWDRBHST-RKRWYXBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 8.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,4S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0f8b6340-7f12-11ee-8a8c-bbaf80d2e13c.jpg "2D Structure of (3S,4S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5666 | 56.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6467 | 64.67% |
| P-glycoprotein inhibitior | + | 0.5817 | 58.17% |
| P-glycoprotein substrate | - | 0.5308 | 53.08% |
| CYP3A4 substrate | + | 0.7216 | 72.16% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | + | 0.4768 | 47.68% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7914 | 79.14% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6608 | 66.08% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6269 | 62.69% |
| skin sensitisation | + | 0.6508 | 65.08% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8414 | 84.14% |
| Acute Oral Toxicity (c) | I | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8372 | 83.72% |
| Androgen receptor binding | + | 0.7842 | 78.42% |
| Thyroid receptor binding | + | 0.6601 | 66.01% |
| Glucocorticoid receptor binding | + | 0.7002 | 70.02% |
| Aromatase binding | - | 0.5463 | 54.63% |
| PPAR gamma | - | 0.5182 | 51.82% |
| Honey bee toxicity | - | 0.7335 | 73.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.70% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.07% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.71% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.90% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.16% | 98.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.47% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.36% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.66% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.42% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.84% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.54% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162960995 |
| LOTUS | LTS0123212 |
| wikiData | Q105142230 |