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[(3S,5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6S,7S,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-hydroxy-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 c817e2e8-6a15-4724-a065-67966e0405b8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6S,7S,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-hydroxy-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)O)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)O)OC1(C)C)C
InChI InChI=1S/C36H60O9/c1-22(37)41-27-14-18-33(8)25(35(10,40)20-16-29(33)44-31(27,4)5)12-13-26-34(9)19-15-28(42-23(2)38)32(6,7)45-30(34)17-21-36(26,11)43-24(3)39/h25-30,40H,12-21H2,1-11H3/t25-,26-,27-,28-,29-,30-,33-,34-,35+,36-/m0/s1
InChI Key OZEHXGNTZFKTQU-JELIJPQXSA-N
Popularity 1 reference 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,7R,9aS)-6-[2-[(3S,5aS,6S,7S,9aS)-3,7-diacetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-hydroxy-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 + 0.9586 95.86%
Caco-2 - 0.7958 79.58%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8032 80.32%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.8012 80.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5814 58.14%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate - 0.7637 76.37%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate - 0.6250 62.50%
CYP2D6 substrate - 0.8583 85.83%
CYP3A4 inhibition - 0.6412 64.12%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.8545 85.45%
CYP2D6 inhibition - 0.9666 96.66%
CYP1A2 inhibition - 0.8840 88.40%
CYP2C8 inhibition + 0.4849 48.49%
CYP inhibitory promiscuity - 0.9760 97.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7273 72.73%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.5758 57.58%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6112 61.12%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6748 67.48%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5697 56.97%
Acute Oral Toxicity (c) III 0.5719 57.19%
Estrogen receptor binding + 0.6669 66.69%
Androgen receptor binding + 0.6624 66.24%
Thyroid receptor binding - 0.5128 51.28%
Glucocorticoid receptor binding + 0.6485 64.85%
Aromatase binding + 0.7260 72.60%
PPAR gamma + 0.6666 66.66%
Honey bee toxicity - 0.7893 78.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6655 66.55%
Fish aquatic toxicity + 0.9774 97.74%

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 98.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.71% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.20% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.08% 97.28%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.48% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.73% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.45% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.42% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.12% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.78% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.37% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.83% 100.00%
CHEMBL5028 O14672 ADAM10 80.78% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.58% 89.00%

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 21773095
LOTUS LTS0187982
wikiData Q105203720