(3R,3aR,5aR,5bR,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13b-dodecahydrocyclopenta[a]chrysene-9,13-dione
| Internal ID | fbde3e9e-dd2e-4e23-ad7c-8aebfbddcda4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aR,5bR,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13b-dodecahydrocyclopenta[a]chrysene-9,13-dione |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(C(=O)C=C4C3CCC5C4(CCC(=O)C5(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(C(=O)C=C4[C@@H]3CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| InChI | InChI=1S/C30H46O2/c1-18(2)19-9-12-23-28(19,6)15-16-29(7)20-10-11-22-26(3,4)24(31)13-14-27(22,5)21(20)17-25(32)30(23,29)8/h17-20,22-23H,9-16H2,1-8H3/t19-,20+,22+,23-,27-,28-,29-,30-/m1/s1 |
| InChI Key | VDTHVIBNEHUNHK-XHLSRQRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aR,5bR,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13b-dodecahydrocyclopenta[a]chrysene-9,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/346bf190-863e-11ee-ae08-b13144d48279.jpg "2D Structure of (3R,3aR,5aR,5bR,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,10,11,13b-dodecahydrocyclopenta[a]chrysene-9,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5289 | 52.89% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7336 | 73.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8801 | 88.01% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8368 | 83.68% |
| P-glycoprotein inhibitior | + | 0.5853 | 58.53% |
| P-glycoprotein substrate | - | 0.7525 | 75.25% |
| CYP3A4 substrate | + | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8800 | 88.00% |
| CYP2C9 inhibition | - | 0.8766 | 87.66% |
| CYP2C19 inhibition | - | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.9193 | 91.93% |
| CYP2C8 inhibition | - | 0.7092 | 70.92% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | + | 0.5948 | 59.48% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3959 | 39.59% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5718 | 57.18% |
| skin sensitisation | + | 0.7505 | 75.05% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8106 | 81.06% |
| Acute Oral Toxicity (c) | III | 0.7678 | 76.78% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.7489 | 74.89% |
| Thyroid receptor binding | + | 0.7723 | 77.23% |
| Glucocorticoid receptor binding | + | 0.8444 | 84.44% |
| Aromatase binding | + | 0.7417 | 74.17% |
| PPAR gamma | + | 0.6705 | 67.05% |
| Honey bee toxicity | - | 0.6792 | 67.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.86% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.94% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.69% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.60% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.12% | 95.38% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.78% | 93.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.75% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.29% | 93.40% |
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 | 21582927 |
| LOTUS | LTS0097691 |
| wikiData | Q105284369 |