(1R,3aR,5aR,5bS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
| Internal ID | 36455465-9fcc-4f64-a9a6-3256ba4b7dfc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Delta-5-steroids |
| IUPAC Name | (1R,3aR,5aR,5bS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22-,23-,24+,25-,27-,28-,29-,30+/m1/s1 |
| InChI Key | CKZZSGVKALKKLD-RWQAOSLJSA-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) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5873b740-82b7-11ee-93e1-4ffd91f8fe19.jpg "2D Structure of (1R,3aR,5aR,5bS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5729 | 57.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4986 | 49.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5520 | 55.20% |
| P-glycoprotein inhibitior | - | 0.7600 | 76.00% |
| P-glycoprotein substrate | - | 0.7561 | 75.61% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8641 | 86.41% |
| CYP2C8 inhibition | - | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | + | 0.7013 | 70.13% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4250 | 42.50% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7084 | 70.84% |
| skin sensitisation | + | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8395 | 83.95% |
| Acute Oral Toxicity (c) | III | 0.8077 | 80.77% |
| Estrogen receptor binding | + | 0.8092 | 80.92% |
| Androgen receptor binding | + | 0.7717 | 77.17% |
| Thyroid receptor binding | + | 0.6559 | 65.59% |
| Glucocorticoid receptor binding | + | 0.8485 | 84.85% |
| Aromatase binding | + | 0.6956 | 69.56% |
| PPAR gamma | + | 0.5275 | 52.75% |
| Honey bee toxicity | - | 0.8235 | 82.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.43% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.20% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.22% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.61% | 89.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.75% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162852526 |
| LOTUS | LTS0238642 |
| wikiData | Q105148085 |