(1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bS)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 3cbef652-8b6c-4f6b-afb2-59b46449bd9e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bS)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-22,24-25,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1 |
| InChI Key | XRTGGEDZRXMTSN-SXKQPCHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bS)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/8c7d9b90-8634-11ee-a2c7-af2d4e5e1d41.jpg "2D Structure of (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bS)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5343 | 53.43% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.8403 | 84.03% |
| OATP1B3 inhibitior | - | 0.2207 | 22.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9170 | 91.70% |
| P-glycoprotein inhibitior | - | 0.7642 | 76.42% |
| P-glycoprotein substrate | - | 0.6887 | 68.87% |
| CYP3A4 substrate | + | 0.6632 | 66.32% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.8488 | 84.88% |
| CYP2C9 inhibition | - | 0.8878 | 88.78% |
| CYP2C19 inhibition | - | 0.7171 | 71.71% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.8311 | 83.11% |
| CYP2C8 inhibition | - | 0.5792 | 57.92% |
| CYP inhibitory promiscuity | - | 0.8406 | 84.06% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5568 | 55.68% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | + | 0.7057 | 70.57% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4056 | 40.56% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | + | 0.5689 | 56.89% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.8334 | 83.34% |
| Estrogen receptor binding | + | 0.7997 | 79.97% |
| Androgen receptor binding | + | 0.7516 | 75.16% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.8300 | 83.00% |
| Aromatase binding | + | 0.7155 | 71.55% |
| PPAR gamma | + | 0.5623 | 56.23% |
| Honey bee toxicity | - | 0.6826 | 68.26% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.34% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.23% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.16% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.54% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.70% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.40% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.95% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.88% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.53% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.47% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.07% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.10% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.43% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.62% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.53% | 97.05% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.14% | 97.33% |
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 | 163041185 |
| LOTUS | LTS0015320 |
| wikiData | Q105340739 |