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[2-[2-[(1R,2R,3S)-3-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-1,3-dimethyl-2-(3-oxobutyl)cyclohexyl]-2-oxoethyl]-4-sulfooxyphenyl] hydrogen sulfate

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 be19d155-a97d-4016-820f-2fc19e1d894f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [2-[2-[(1R,2R,3S)-3-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-1,3-dimethyl-2-(3-oxobutyl)cyclohexyl]-2-oxoethyl]-4-sulfooxyphenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O12S2/c1-24-10-15-31-35(7,19-8-16-32(3,4)46-31)36(24,39)21-20-33(5)17-9-18-34(6,29(33)14-11-25(2)37)30(38)23-26-22-27(47-49(40,41)42)12-13-28(26)48-50(43,44)45/h12-13,22,24,29,31,39H,8-11,14-21,23H2,1-7H3,(H,40,41,42)(H,43,44,45)/t24-,29-,31+,33+,34-,35+,36-/m1/s1
InChI Key AVUDWUZSFCWKAL-AETFWWFYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O12S2
Molecular Weight 745.00 g/mol
Exact Mass 744.32131956 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 6.64
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[2-[(1R,2R,3S)-3-[2-[(5aS,6R,7R,9aS)-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-1,3-dimethyl-2-(3-oxobutyl)cyclohexyl]-2-oxoethyl]-4-sulfooxyphenyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9741 97.41%
Caco-2 - 0.8319 83.19%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5397 53.97%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.7841 78.41%
P-glycoprotein substrate + 0.6167 61.67%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 0.6149 61.49%
CYP2D6 substrate - 0.7711 77.11%
CYP3A4 inhibition - 0.6459 64.59%
CYP2C9 inhibition - 0.8047 80.47%
CYP2C19 inhibition - 0.7274 72.74%
CYP2D6 inhibition - 0.8840 88.40%
CYP1A2 inhibition - 0.6973 69.73%
CYP2C8 inhibition + 0.7691 76.91%
CYP inhibitory promiscuity - 0.8002 80.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5861 58.61%
Carcinogenicity (trinary) Non-required 0.6510 65.10%
Eye corrosion - 0.9645 96.45%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7515 75.15%
Skin corrosion - 0.8485 84.85%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3675 36.75%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5966 59.66%
skin sensitisation - 0.7996 79.96%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7437 74.37%
Acute Oral Toxicity (c) III 0.6006 60.06%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding - 0.5065 50.65%
Glucocorticoid receptor binding + 0.7788 77.88%
Aromatase binding + 0.7164 71.64%
PPAR gamma + 0.6939 69.39%
Honey bee toxicity - 0.7564 75.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

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 96.14% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.96% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.04% 95.17%
CHEMBL2581 P07339 Cathepsin D 91.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.78% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.59% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.51% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.13% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.81% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.76% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.26% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.04% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.45% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.15% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 81.37% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.19% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.82% 91.07%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.66% 89.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.44% 99.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.26% 100.00%

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 455064
LOTUS LTS0065385
wikiData Q104402183