17-(3-Hydroxy-6-methylhept-5-en-2-yl)-3,4,4,10,13,14-hexamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 991b759b-c7a6-4c5b-8e25-8df0a09868a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-(3-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,10,13,14-hexamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)(C)O)C)C)C)C(CC=C(C)C)O |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)(C)O)C)C)C)C(CC=C(C)C)O |
| InChI | InChI=1S/C31H52O2/c1-20(2)10-12-25(32)21(3)22-14-16-30(8)24-11-13-26-27(4,5)31(9,33)19-18-28(26,6)23(24)15-17-29(22,30)7/h10,21-22,25-26,32-33H,11-19H2,1-9H3 |
| InChI Key | AZLWMVACVCYTLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(3-Hydroxy-6-methylhept-5-en-2-yl)-3,4,4,10,13,14-hexamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/37453f00-85ae-11ee-bcbc-23db60a78370.jpg "2D Structure of 17-(3-Hydroxy-6-methylhept-5-en-2-yl)-3,4,4,10,13,14-hexamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5767 | 57.67% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | - | 0.5278 | 52.78% |
| P-glycoprotein substrate | - | 0.6292 | 62.92% |
| CYP3A4 substrate | + | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6830 | 68.30% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6225 | 62.25% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7801 | 78.01% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.7504 | 75.04% |
| Thyroid receptor binding | + | 0.7587 | 75.87% |
| Glucocorticoid receptor binding | + | 0.8081 | 80.81% |
| Aromatase binding | + | 0.7135 | 71.35% |
| PPAR gamma | + | 0.6628 | 66.28% |
| Honey bee toxicity | - | 0.8201 | 82.01% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.11% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.88% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.83% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.62% | 92.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.25% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.78% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.95% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.10% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162815557 |
| LOTUS | LTS0201438 |
| wikiData | Q103816583 |