3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
| Internal ID | bdfabba7-50c8-42f7-91eb-c6cf967f2611 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1(CCC2C(=CCC3C2(CCCC3(C)COC(=O)CC(=O)O)C)C1)C=C |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]2C(=CC[C@H]3[C@]2(CCC[C@]3(C)COC(=O)CC(=O)O)C)C1)C=C |
| InChI | InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25)/t17-,18+,21-,22+,23-/m0/s1 |
| InChI Key | MDEBRCINDGZVPW-PHXJMUFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O4 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/91d6ce00-86e2-11ee-aebb-7bacacfa6df2.jpg "2D Structure of 3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5223 | 52.23% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6958 | 69.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8559 | 85.59% |
| OATP1B3 inhibitior | + | 0.8980 | 89.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | - | 0.5417 | 54.17% |
| P-glycoprotein substrate | - | 0.7555 | 75.55% |
| CYP3A4 substrate | + | 0.6303 | 63.03% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.5974 | 59.74% |
| CYP2C9 inhibition | - | 0.7382 | 73.82% |
| CYP2C19 inhibition | - | 0.8388 | 83.88% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.7824 | 78.24% |
| CYP2C8 inhibition | + | 0.5416 | 54.16% |
| CYP inhibitory promiscuity | - | 0.9019 | 90.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | - | 0.9717 | 97.17% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.5841 | 58.41% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5166 | 51.66% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5203 | 52.03% |
| skin sensitisation | - | 0.7267 | 72.67% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7779 | 77.79% |
| Acute Oral Toxicity (c) | III | 0.8013 | 80.13% |
| Estrogen receptor binding | + | 0.8204 | 82.04% |
| Androgen receptor binding | + | 0.5856 | 58.56% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.8447 | 84.47% |
| Aromatase binding | + | 0.6688 | 66.88% |
| PPAR gamma | + | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.50% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.86% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.24% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.99% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 86.94% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.06% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.85% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.06% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.96% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.78% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.65% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.29% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.20% | 94.00% |
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 | 162975474 |
| LOTUS | LTS0113691 |
| wikiData | Q105161627 |