2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
| Internal ID | a37cd4f7-d9ba-4fea-a45f-6d7ea5c0f41d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid |
| SMILES (Canonical) | CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)C |
| InChI | InChI=1S/C32H48O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,12,15,22-23,26-27H,9,11,13-14,16-19H2,1-8H3,(H,34,35) |
| InChI Key | AKQDAKHMCBBXHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f88cd4d0-80d3-11ee-9234-ab730b9d04d7.jpg "2D Structure of 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.5773 | 57.73% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8982 | 89.82% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.7217 | 72.17% |
| OATP1B3 inhibitior | - | 0.6839 | 68.39% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9872 | 98.72% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | - | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8963 | 89.63% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.8276 | 82.76% |
| CYP2C8 inhibition | + | 0.5310 | 53.10% |
| CYP inhibitory promiscuity | - | 0.8109 | 81.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | + | 0.6461 | 64.61% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7144 | 71.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6523 | 65.23% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6288 | 62.88% |
| skin sensitisation | - | 0.7139 | 71.39% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6256 | 62.56% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | + | 0.8124 | 81.24% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | + | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | + | 0.8336 | 83.36% |
| Aromatase binding | + | 0.7562 | 75.62% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.7196 | 71.96% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.94% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.62% | 94.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.31% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.15% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.97% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.71% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.30% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.26% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.52% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.11% | 97.50% |
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 | 163089201 |
| LOTUS | LTS0212609 |
| wikiData | Q104085389 |