(3R,6R)-3-methyl-2-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
| Internal ID | 41d5ad29-4f99-4dfa-af88-c2bead92d155 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,6R)-3-methyl-2-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | CC(CC(=O)C(C)C(=C)C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)[C@H](C)C(=C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C31H46O4/c1-18(17-24(32)19(2)20(3)27(34)35)21-11-15-31(8)23-9-10-25-28(4,5)26(33)13-14-29(25,6)22(23)12-16-30(21,31)7/h18-19,21,25H,3,9-17H2,1-2,4-8H3,(H,34,35)/t18-,19-,21-,25+,29-,30-,31+/m1/s1 |
| InChI Key | PJQQTIRKSWDDGV-HGHCQIIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O4 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3R,6R)-3-methyl-2-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7bec5330-862a-11ee-bdb4-45c523407c00.jpg "2D Structure of (3R,6R)-3-methyl-2-methylidene-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.6177 | 61.77% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7976 | 79.76% |
| OATP2B1 inhibitior | - | 0.7093 | 70.93% |
| OATP1B1 inhibitior | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | - | 0.5078 | 50.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6908 | 69.08% |
| P-glycoprotein inhibitior | + | 0.5966 | 59.66% |
| P-glycoprotein substrate | - | 0.6626 | 66.26% |
| CYP3A4 substrate | + | 0.6311 | 63.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.7532 | 75.32% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.9484 | 94.84% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8993 | 89.93% |
| CYP2C8 inhibition | + | 0.5243 | 52.43% |
| CYP inhibitory promiscuity | - | 0.9295 | 92.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6938 | 69.38% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9165 | 91.65% |
| Skin irritation | + | 0.6526 | 65.26% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4422 | 44.22% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6065 | 60.65% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5577 | 55.77% |
| Acute Oral Toxicity (c) | III | 0.7270 | 72.70% |
| Estrogen receptor binding | + | 0.6814 | 68.14% |
| Androgen receptor binding | + | 0.7536 | 75.36% |
| Thyroid receptor binding | + | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | + | 0.7612 | 76.12% |
| Aromatase binding | + | 0.7502 | 75.02% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.26% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.49% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.29% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.97% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.50% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.37% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.08% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163105518 |
| LOTUS | LTS0267963 |
| wikiData | Q105210111 |