(1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 030bcb30-0517-4308-845c-73680d9ac704 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(=O)C5(C)C)C)C)CO |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)CO |
| InChI | InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h12-13,19-23,25,31H,8-11,14-18H2,1-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 |
| InChI Key | FFRONWQJOUOAOI-CNRMHUMKSA-N |
| Popularity | 2 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) | 7.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/42bf74b0-81b6-11ee-968a-a5d0ce4ceffe.jpg "2D Structure of (1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5461 | 54.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7107 | 71.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.8687 | 86.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6408 | 64.08% |
| BSEP inhibitior | + | 0.8394 | 83.94% |
| P-glycoprotein inhibitior | - | 0.7083 | 70.83% |
| P-glycoprotein substrate | - | 0.6205 | 62.05% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.5427 | 54.27% |
| CYP2C19 inhibition | - | 0.6870 | 68.70% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.6289 | 62.89% |
| CYP2C8 inhibition | - | 0.6655 | 66.55% |
| CYP inhibitory promiscuity | - | 0.7177 | 71.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6636 | 66.36% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9722 | 97.22% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3602 | 36.02% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7117 | 71.17% |
| skin sensitisation | - | 0.5956 | 59.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7710 | 77.10% |
| Acute Oral Toxicity (c) | III | 0.7527 | 75.27% |
| Estrogen receptor binding | + | 0.8578 | 85.78% |
| Androgen receptor binding | + | 0.7731 | 77.31% |
| Thyroid receptor binding | + | 0.7160 | 71.60% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.7614 | 76.14% |
| PPAR gamma | + | 0.5942 | 59.42% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.49% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.99% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.51% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.97% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.71% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.40% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.92% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.79% | 96.61% |
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 | 162993286 |
| LOTUS | LTS0223339 |
| wikiData | Q104994630 |