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[(5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-7-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 a966fa12-7358-4119-b49e-61b2f24be75e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-7-yl] acetate
SMILES (Canonical) CC(=O)OC1(CCC2C(C1CCC3C(=C)CCC4C3(CCC(C(O4)(C)C)O)C)(CCC(=O)C(O2)(C)C)C)C
SMILES (Isomeric) CC(=O)O[C@@]1(CC[C@H]2[C@]([C@@H]1CC[C@@H]3C(=C)CC[C@H]4[C@]3(CC[C@@H](C(O4)(C)C)O)C)(CCC(=O)C(O2)(C)C)C)C
InChI InChI=1S/C32H52O6/c1-20-10-13-26-30(7,17-14-24(34)28(3,4)37-26)22(20)11-12-23-31(8)18-15-25(35)29(5,6)38-27(31)16-19-32(23,9)36-21(2)33/h22-24,26-27,34H,1,10-19H2,2-9H3/t22-,23+,24+,26+,27+,30+,31+,32-/m1/s1
InChI Key CZCSLWZGEBASOS-UATQSBEVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O6
Molecular Weight 532.80 g/mol
Exact Mass 532.37638937 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.32
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-7-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 + 0.9854 98.54%
Caco-2 - 0.6865 68.65%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7702 77.02%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior - 0.2213 22.13%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8487 84.87%
P-glycoprotein inhibitior + 0.6648 66.48%
P-glycoprotein substrate - 0.6023 60.23%
CYP3A4 substrate + 0.7001 70.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8490 84.90%
CYP3A4 inhibition + 0.5921 59.21%
CYP2C9 inhibition - 0.7375 73.75%
CYP2C19 inhibition - 0.8292 82.92%
CYP2D6 inhibition - 0.9494 94.94%
CYP1A2 inhibition - 0.8758 87.58%
CYP2C8 inhibition + 0.5558 55.58%
CYP inhibitory promiscuity - 0.9547 95.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.6951 69.51%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.5266 52.66%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5902 59.02%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6351 63.51%
skin sensitisation - 0.7169 71.69%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6474 64.74%
Acute Oral Toxicity (c) III 0.6119 61.19%
Estrogen receptor binding + 0.5570 55.70%
Androgen receptor binding + 0.7033 70.33%
Thyroid receptor binding + 0.5664 56.64%
Glucocorticoid receptor binding + 0.7251 72.51%
Aromatase binding + 0.7002 70.02%
PPAR gamma + 0.5501 55.01%
Honey bee toxicity - 0.7918 79.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 93.47% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.88% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.15% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.87% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.36% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.35% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.07% 92.62%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 84.51% 90.48%
CHEMBL226 P30542 Adenosine A1 receptor 84.50% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.86% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 83.59% 94.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.48% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.89% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.40% 93.04%
CHEMBL5028 O14672 ADAM10 81.35% 97.50%

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 10962506
LOTUS LTS0101945
wikiData Q104972656