(3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 6b675402-0d37-4fa3-b65b-1881b972cfa7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C)C=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C27H40O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-10,14,18-19,21,23-24,28H,6,11-13,15-17H2,1-5H3/b8-7+/t18-,19+,21-,23+,24-,26-,27+/m0/s1 |
| InChI Key | QUXDUMDXMBDNTA-OYRZKPCFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/855c2060-8305-11ee-8681-0de70be3814f.jpg "2D Structure of (3S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7734 | 77.34% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5549 | 55.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7035 | 70.35% |
| OATP1B3 inhibitior | + | 0.9853 | 98.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9360 | 93.60% |
| P-glycoprotein inhibitior | + | 0.7110 | 71.10% |
| P-glycoprotein substrate | + | 0.5610 | 56.10% |
| CYP3A4 substrate | + | 0.6209 | 62.09% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.7780 | 77.80% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.9136 | 91.36% |
| CYP2C8 inhibition | + | 0.4944 | 49.44% |
| CYP inhibitory promiscuity | - | 0.5761 | 57.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5422 | 54.22% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9814 | 98.14% |
| Skin irritation | + | 0.5531 | 55.31% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.7232 | 72.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7830 | 78.30% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | + | 0.5833 | 58.33% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8289 | 82.89% |
| Acute Oral Toxicity (c) | III | 0.4626 | 46.26% |
| Estrogen receptor binding | + | 0.7894 | 78.94% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | + | 0.7446 | 74.46% |
| Glucocorticoid receptor binding | + | 0.6709 | 67.09% |
| Aromatase binding | - | 0.5760 | 57.60% |
| PPAR gamma | - | 0.5623 | 56.23% |
| Honey bee toxicity | - | 0.7562 | 75.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 98.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.57% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.16% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.48% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.39% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.39% | 97.79% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.49% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.43% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.43% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.58% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162968986 |
| LOTUS | LTS0216875 |
| wikiData | Q105228474 |