rubiarbonol L
| Internal ID | aea886ff-9681-4d6d-9185-3ffbc173f735 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,3aR,5aS,5bS,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-18(2)21-16-22(32)25-29(7)13-10-19-20(28(29,6)14-15-30(21,25)17-31)8-9-23-26(3,4)24(33)11-12-27(19,23)5/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3/t20-,21+,22-,23+,24+,25-,27-,28+,29-,30-/m1/s1 |
| InChI Key | DKVGZFGCLJVLKK-YXAPDXBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEBI:69517 |
| DTXSID501123676 |
| Q27137856 |
| (1R,3S,3aR,5aS,5bS,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,9-diol |
| (3I(2),19I+/-,21I(2))-17-(Hydroxymethyl)-13-methyl-Aa(2)-neo-26,28-dinorgammacer-9(11)-ene-3,19-diol |
| 142778-13-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5647 | 56.47% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6784 | 67.84% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8832 | 88.32% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5237 | 52.37% |
| BSEP inhibitior | - | 0.6265 | 62.65% |
| P-glycoprotein inhibitior | - | 0.7484 | 74.84% |
| P-glycoprotein substrate | - | 0.6003 | 60.03% |
| CYP3A4 substrate | + | 0.6377 | 63.77% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | - | 0.6014 | 60.14% |
| CYP inhibitory promiscuity | - | 0.6564 | 65.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.5688 | 56.88% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4459 | 44.59% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7381 | 73.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8519 | 85.19% |
| Acute Oral Toxicity (c) | III | 0.7375 | 73.75% |
| Estrogen receptor binding | + | 0.7167 | 71.67% |
| Androgen receptor binding | + | 0.7557 | 75.57% |
| Thyroid receptor binding | + | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.7877 | 78.77% |
| Aromatase binding | + | 0.6467 | 64.67% |
| PPAR gamma | + | 0.5380 | 53.80% |
| Honey bee toxicity | - | 0.7826 | 78.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.05% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.05% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.78% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.06% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.55% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.62% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.07% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.75% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.44% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.49% | 93.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.21% | 89.05% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.01% | 93.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.09% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.50% | 95.00% |
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