[(3R,4aS,5R,6R,6aS,8S,10aS,10bR)-5,6-diacetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
| Internal ID | aa893d12-c632-40a8-889d-e7d200865f66 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,4aS,5R,6R,6aS,8S,10aS,10bR)-5,6-diacetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O7/c1-10-24(7)13-11-18-25(8)14-12-19(30-15(2)27)23(5,6)21(25)20(31-16(3)28)22(32-17(4)29)26(18,9)33-24/h10,18-22H,1,11-14H2,2-9H3/t18-,19+,20-,21-,22-,24+,25-,26+/m1/s1 |
| InChI Key | PVMCWSPEXJJLJZ-YXHKFZIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40O7 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(3R,4aS,5R,6R,6aS,8S,10aS,10bR)-5,6-diacetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8d7c6280-7fb5-11ee-afa4-03b0cd2aeaad.jpg "2D Structure of [(3R,4aS,5R,6R,6aS,8S,10aS,10bR)-5,6-diacetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.5690 | 56.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6486 | 64.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.8461 | 84.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | + | 0.7730 | 77.30% |
| P-glycoprotein substrate | - | 0.9102 | 91.02% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.5361 | 53.61% |
| CYP2C9 inhibition | - | 0.9195 | 91.95% |
| CYP2C19 inhibition | - | 0.7745 | 77.45% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.6811 | 68.11% |
| CYP2C8 inhibition | - | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8699 | 86.99% |
| Skin irritation | - | 0.5611 | 56.11% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7929 | 79.29% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7959 | 79.59% |
| skin sensitisation | - | 0.7436 | 74.36% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5910 | 59.10% |
| Acute Oral Toxicity (c) | III | 0.6399 | 63.99% |
| Estrogen receptor binding | + | 0.8753 | 87.53% |
| Androgen receptor binding | + | 0.5599 | 55.99% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | + | 0.8068 | 80.68% |
| Aromatase binding | + | 0.7315 | 73.15% |
| PPAR gamma | + | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.6090 | 60.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 93.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.32% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.79% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 84.75% | 97.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.96% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.54% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.26% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.10% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.40% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.20% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.17% | 94.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163105592 |
| LOTUS | LTS0009676 |
| wikiData | Q105215516 |