9,11-Diacetyloxy-3-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid
| Internal ID | efdb855d-e6ed-405c-af4b-f634af701f8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9,11-diacetyloxy-3-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O7/c1-18(2)21-16-25(37)31(7)14-15-32(8)22(28(21)31)10-11-24-33(9)23(12-13-34(24,32)29(38)39)30(5,6)26(40-19(3)35)17-27(33)41-20(4)36/h21-28,37H,1,10-17H2,2-9H3,(H,38,39) |
| InChI Key | UOKYXMPDWPELNG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O7 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 9,11-Diacetyloxy-3-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a191cbe0-8612-11ee-a8d4-c948ac18402d.jpg "2D Structure of 9,11-Diacetyloxy-3-hydroxy-3a,5a,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5b-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.7905 | 79.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8276 | 82.76% |
| OATP2B1 inhibitior | - | 0.7100 | 71.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | - | 0.6858 | 68.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6853 | 68.53% |
| BSEP inhibitior | + | 0.7810 | 78.10% |
| P-glycoprotein inhibitior | + | 0.6457 | 64.57% |
| P-glycoprotein substrate | - | 0.6488 | 64.88% |
| CYP3A4 substrate | + | 0.7086 | 70.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7750 | 77.50% |
| CYP2C9 inhibition | - | 0.7946 | 79.46% |
| CYP2C19 inhibition | - | 0.8634 | 86.34% |
| CYP2D6 inhibition | - | 0.9623 | 96.23% |
| CYP1A2 inhibition | - | 0.7874 | 78.74% |
| CYP2C8 inhibition | + | 0.7307 | 73.07% |
| CYP inhibitory promiscuity | - | 0.9300 | 93.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6230 | 62.30% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | + | 0.6499 | 64.99% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5577 | 55.77% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.7879 | 78.79% |
| skin sensitisation | - | 0.6775 | 67.75% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6680 | 66.80% |
| Acute Oral Toxicity (c) | I | 0.7480 | 74.80% |
| Estrogen receptor binding | + | 0.7249 | 72.49% |
| Androgen receptor binding | + | 0.7396 | 73.96% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | + | 0.7473 | 74.73% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.6313 | 63.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.60% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.65% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.99% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.00% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.98% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.35% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.51% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.83% | 93.04% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.40% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.19% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.96% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.62% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.55% | 95.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.46% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.38% | 90.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.26% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.08% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.68% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73831039 |
| LOTUS | LTS0070568 |
| wikiData | Q105276426 |