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[(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-7-acetyloxy-3-hydroxy-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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bb85540d-84bf-4247-9f2a-e42db5a3b0be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-7-acetyloxy-3-hydroxy-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)O)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)O)C)(C)OC(=O)C)OC1(C)C)C
InChI InChI=1S/C36H60O9/c1-22(37)41-28-15-19-34(9)26(36(11,43-24(3)39)21-17-30(34)45-32(28,6)7)13-12-25-33(8)18-14-27(40)31(4,5)44-29(33)16-20-35(25,10)42-23(2)38/h25-30,40H,12-21H2,1-11H3/t25-,26-,27-,28-,29-,30-,33-,34-,35+,36-/m0/s1
InChI Key KOEDNAUCAQUYGG-JELIJPQXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O9
Molecular Weight 636.90 g/mol
Exact Mass 636.42373349 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 6.45
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5aS,6S,7S,9aS)-6-[2-[(3S,5aS,6S,7R,9aS)-7-acetyloxy-3-hydroxy-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9749 97.49%
Caco-2 - 0.7939 79.39%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7967 79.67%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.8607 86.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6755 67.55%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate - 0.7583 75.83%
CYP3A4 substrate + 0.6895 68.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8314 83.14%
CYP3A4 inhibition - 0.6824 68.24%
CYP2C9 inhibition - 0.8623 86.23%
CYP2C19 inhibition - 0.9080 90.80%
CYP2D6 inhibition - 0.9693 96.93%
CYP1A2 inhibition - 0.9107 91.07%
CYP2C8 inhibition + 0.4632 46.32%
CYP inhibitory promiscuity - 0.9860 98.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7336 73.36%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.6212 62.12%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6177 61.77%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7026 70.26%
skin sensitisation - 0.8312 83.12%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.4597 45.97%
Acute Oral Toxicity (c) III 0.5530 55.30%
Estrogen receptor binding + 0.6237 62.37%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding - 0.5058 50.58%
Glucocorticoid receptor binding + 0.6898 68.98%
Aromatase binding + 0.6900 69.00%
PPAR gamma + 0.6462 64.62%
Honey bee toxicity - 0.7629 76.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7155 71.55%
Fish aquatic toxicity + 0.9744 97.44%

Targets

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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 98.20% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.93% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 92.58% 97.28%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.34% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.69% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.93% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.47% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.75% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.52% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.73% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.43% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.87% 95.89%
CHEMBL5028 O14672 ADAM10 82.27% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.50% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.22% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.02% 82.69%
CHEMBL2581 P07339 Cathepsin D 80.52% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10461760
LOTUS LTS0260036
wikiData Q105143766