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[2-[[(4aR,5S,8aR)-5-[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]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-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 5ca61b4f-09ea-410f-821b-a0b780cf0d46
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [2-[[(4aR,5S,8aR)-5-[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]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O10S2/c1-24-10-14-30-33(5,20-21-36(37)25(2)11-15-31-35(36,7)19-8-16-32(3,4)44-31)17-9-18-34(30,6)28(24)23-26-22-27(45-47(38,39)40)12-13-29(26)46-48(41,42)43/h12-13,22,25,30-31,37H,8-11,14-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43)/t25-,30-,31+,33+,34+,35+,36-/m1/s1
InChI Key UAYBDWUZGMYDRK-DNXQUZTMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O10S2
Molecular Weight 713.00 g/mol
Exact Mass 712.33149033 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 7.81
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[(4aR,5S,8aR)-5-[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]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-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 + 0.9797 97.97%
Caco-2 - 0.8224 82.24%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4508 45.08%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8434 84.34%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9834 98.34%
P-glycoprotein inhibitior + 0.7788 77.88%
P-glycoprotein substrate + 0.5386 53.86%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 0.5824 58.24%
CYP2D6 substrate - 0.7767 77.67%
CYP3A4 inhibition - 0.6146 61.46%
CYP2C9 inhibition - 0.7244 72.44%
CYP2C19 inhibition - 0.6424 64.24%
CYP2D6 inhibition - 0.8558 85.58%
CYP1A2 inhibition - 0.6680 66.80%
CYP2C8 inhibition + 0.7774 77.74%
CYP inhibitory promiscuity - 0.5293 52.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6332 63.32%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.7485 74.85%
Skin corrosion - 0.8748 87.48%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3848 38.48%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.7937 79.37%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7852 78.52%
Acute Oral Toxicity (c) III 0.5722 57.22%
Estrogen receptor binding + 0.7414 74.14%
Androgen receptor binding + 0.7621 76.21%
Thyroid receptor binding - 0.4936 49.36%
Glucocorticoid receptor binding + 0.7282 72.82%
Aromatase binding + 0.7081 70.81%
PPAR gamma + 0.6826 68.26%
Honey bee toxicity - 0.7581 75.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.91% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.77% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.10% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.47% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.28% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.02% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.96% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.10% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.16% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.79% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.43% 97.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.69% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.02% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.82% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.54% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.27% 91.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.11% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.97% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.03% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.34% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 455066
LOTUS LTS0146495
wikiData Q104402184