[(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
| Internal ID | 82d2abc7-f83b-4333-923c-bc8cb3688cef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(CCC(C2CCC3C4(CCC(C(OC4CCC3(C)OC(=O)C)(C)C)OC(=O)C)C)(C)OC(=O)C)OC1(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@H](CC[C@@]([C@H]2CC[C@H]3[C@@]4(CC[C@@H](C(O[C@H]4CC[C@]3(C)OC(=O)C)(C)C)OC(=O)C)C)(C)OC(=O)C)OC1(C)C)C |
| InChI | InChI=1S/C38H62O10/c1-23(39)43-29-15-19-35(9)27(37(11,45-25(3)41)21-17-31(35)47-33(29,5)6)13-14-28-36(10)20-16-30(44-24(2)40)34(7,8)48-32(36)18-22-38(28,12)46-26(4)42/h27-32H,13-22H2,1-12H3/t27-,28-,29-,30-,31-,32-,35-,36-,37-,38+/m0/s1 |
| InChI Key | XDLYFLJARBYMJK-JFPYPVSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O10 |
| Molecular Weight | 678.90 g/mol |
| Exact Mass | 678.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/366747f0-8572-11ee-addb-f5cf618bb21d.jpg "2D Structure of [(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | - | 0.8081 | 80.81% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7899 | 78.99% |
| P-glycoprotein inhibitior | + | 0.7829 | 78.29% |
| P-glycoprotein substrate | - | 0.8479 | 84.79% |
| CYP3A4 substrate | + | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.8353 | 83.53% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.8807 | 88.07% |
| CYP2D6 inhibition | - | 0.9634 | 96.34% |
| CYP1A2 inhibition | - | 0.8802 | 88.02% |
| CYP2C8 inhibition | - | 0.5943 | 59.43% |
| CYP inhibitory promiscuity | - | 0.9582 | 95.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7003 | 70.03% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5115 | 51.15% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6847 | 68.47% |
| skin sensitisation | - | 0.8125 | 81.25% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5624 | 56.24% |
| Acute Oral Toxicity (c) | III | 0.5945 | 59.45% |
| Estrogen receptor binding | + | 0.6958 | 69.58% |
| Androgen receptor binding | + | 0.7030 | 70.30% |
| Thyroid receptor binding | + | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | + | 0.6682 | 66.82% |
| Aromatase binding | + | 0.6900 | 69.00% |
| PPAR gamma | + | 0.6948 | 69.48% |
| Honey bee toxicity | - | 0.7743 | 77.43% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 98.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.91% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.89% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.09% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.04% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.43% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.28% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11767588 |
| LOTUS | LTS0127281 |
| wikiData | Q105325827 |