(Z,2S)-6-[(5S,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid
| Internal ID | 23525153-014f-4470-9166-c0b0bce6ba1a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,2S)-6-[(5S,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16-,18+,19-,21+,23-,28-,29+,30-/m0/s1 |
| InChI Key | OVUOUFPIPZJGME-CDKDFBGOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (Z,2S)-6-[(5S,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d24b0bf0-8730-11ee-8380-4fc7fab3890a.jpg "2D Structure of (Z,2S)-6-[(5S,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6542 | 65.42% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.8602 | 86.02% |
| P-glycoprotein inhibitior | + | 0.5711 | 57.11% |
| P-glycoprotein substrate | - | 0.5058 | 50.58% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4443 | 44.43% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.6453 | 64.53% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.8106 | 81.06% |
| Aromatase binding | + | 0.7592 | 75.92% |
| PPAR gamma | + | 0.6113 | 61.13% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 | 95.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.19% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.91% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.56% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.29% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.93% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.52% | 94.75% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.10% | 88.84% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.02% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
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 | 162900722 |
| LOTUS | LTS0211467 |
| wikiData | Q105201426 |