(6R)-6-[(3S,4S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 64f69482-0a4a-4991-96d1-bee14715db63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-[(3S,4S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)CO)O)C)C)C)O |
| SMILES (Isomeric) | C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C)C)O |
| InChI | InChI=1S/C30H46O7/c1-16(11-18(32)12-17(2)26(36)37)20-13-24(35)30(6)19-7-8-22-27(3,10-9-23(34)28(22,4)15-31)25(19)21(33)14-29(20,30)5/h16-17,20,22-24,31,34-35H,7-15H2,1-6H3,(H,36,37)/t16-,17?,20-,22-,23+,24+,27+,28-,29-,30-/m1/s1 |
| InChI Key | FMQZBQQCIZBLHW-VJXLWLFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(3S,4S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5fb4ee80-8243-11ee-b818-f74b72431885.jpg "2D Structure of (6R)-6-[(3S,4S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.7004 | 70.04% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8272 | 82.72% |
| OATP2B1 inhibitior | - | 0.5635 | 56.35% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.8454 | 84.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5688 | 56.88% |
| BSEP inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein inhibitior | - | 0.5182 | 51.82% |
| P-glycoprotein substrate | - | 0.5473 | 54.73% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.8483 | 84.83% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.9537 | 95.37% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | - | 0.6101 | 61.01% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | + | 0.6773 | 67.73% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4287 | 42.87% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6525 | 65.25% |
| skin sensitisation | - | 0.9311 | 93.11% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5583 | 55.83% |
| Acute Oral Toxicity (c) | III | 0.7433 | 74.33% |
| Estrogen receptor binding | + | 0.6922 | 69.22% |
| Androgen receptor binding | + | 0.7350 | 73.50% |
| Thyroid receptor binding | + | 0.5710 | 57.10% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | + | 0.6828 | 68.28% |
| PPAR gamma | + | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.99% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.90% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.15% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.66% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.95% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.58% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.14% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.32% | 92.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.15% | 91.19% |
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 | 14109401 |
| LOTUS | LTS0135714 |
| wikiData | Q104997991 |