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[(E)-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-[2-[1-(3-methylsulfinylpropyl)-5-oxo-2H-pyrrol-4-yl]ethyl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] 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 e0b01cde-fe77-4e76-a975-c2c113beb0c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids
IUPAC Name [(E)-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-[2-[1-(3-methylsulfinylpropyl)-5-oxo-2H-pyrrol-4-yl]ethyl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H47NO6S2/c1-27(2)14-6-15-29(4)24(27)12-16-28(3)23(22(9-11-25(28)29)20-36-38(33,34)35)10-8-21-13-18-30(26(21)31)17-7-19-37(5)32/h13,20,23-25H,6-12,14-19H2,1-5H3,(H,33,34,35)/b22-20+/t23-,24-,25-,28+,29-,37?/m0/s1
InChI Key KXYYYKVSWCQXRS-FTMMDALDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H47NO6S2
Molecular Weight 569.80 g/mol
Exact Mass 569.28448057 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E)-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-[2-[1-(3-methylsulfinylpropyl)-5-oxo-2H-pyrrol-4-yl]ethyl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] 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 + 0.8903 89.03%
Caco-2 - 0.7577 75.77%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Plasma membrane 0.6389 63.89%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9957 99.57%
P-glycoprotein inhibitior + 0.7283 72.83%
P-glycoprotein substrate + 0.5151 51.51%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.8505 85.05%
CYP2C9 inhibition - 0.7340 73.40%
CYP2C19 inhibition - 0.7233 72.33%
CYP2D6 inhibition - 0.8645 86.45%
CYP1A2 inhibition - 0.7687 76.87%
CYP2C8 inhibition + 0.6060 60.60%
CYP inhibitory promiscuity - 0.8765 87.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.5814 58.14%
Eye corrosion - 0.9772 97.72%
Eye irritation - 0.9273 92.73%
Skin irritation - 0.7613 76.13%
Skin corrosion - 0.9026 90.26%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4621 46.21%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.8306 83.06%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7913 79.13%
Acute Oral Toxicity (c) III 0.5975 59.75%
Estrogen receptor binding + 0.8031 80.31%
Androgen receptor binding + 0.6483 64.83%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7344 73.44%
Aromatase binding + 0.6551 65.51%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7681 76.81%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9834 98.34%

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
CHEMBL2581 P07339 Cathepsin D 98.31% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.28% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 96.68% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.10% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.38% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.40% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.59% 82.69%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.03% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.74% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.56% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.18% 94.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.09% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.01% 93.99%
CHEMBL5255 O00206 Toll-like receptor 4 86.27% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.57% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.21% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.02% 90.08%
CHEMBL1951 P21397 Monoamine oxidase A 84.52% 91.49%
CHEMBL1871 P10275 Androgen Receptor 84.23% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.68% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.27% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.00% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.35% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.89% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.72% 94.66%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.17% 97.33%

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 90683092
LOTUS LTS0198826
wikiData Q105147607