(5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol
| Internal ID | da72b0db-d57b-4b6c-89d5-8bf77a56a9f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3/t21-,22+,23+,24-,25-,27-,28+,29+,30+/m0/s1 |
| InChI Key | VUBKTAWHNLXBDM-YBYRXINHSA-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) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4655da50-8549-11ee-95bd-791af7c5b8d1.jpg "2D Structure of (5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5188 | 51.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein inhibitior | - | 0.6721 | 67.21% |
| P-glycoprotein substrate | - | 0.6847 | 68.47% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | - | 0.6848 | 68.48% |
| CYP inhibitory promiscuity | - | 0.6675 | 66.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | + | 0.5919 | 59.19% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7027 | 70.27% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.5268 | 52.68% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8163 | 81.63% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.8191 | 81.91% |
| Androgen receptor binding | + | 0.6920 | 69.20% |
| Thyroid receptor binding | + | 0.7194 | 71.94% |
| Glucocorticoid receptor binding | + | 0.8044 | 80.44% |
| Aromatase binding | + | 0.7648 | 76.48% |
| PPAR gamma | - | 0.5222 | 52.22% |
| Honey bee toxicity | - | 0.8237 | 82.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.91% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.83% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.14% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.84% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.59% | 97.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.52% | 87.16% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.64% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.38% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.44% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.13% | 89.05% |
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 | 14313749 |
| LOTUS | LTS0186173 |
| wikiData | Q105293174 |