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[(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-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 b25b073e-fad2-4f8d-84c4-2ae54fd3a8e4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Cheilanthane sesterterpenoids
IUPAC Name [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CCC(=COS(=O)(=O)O)C3CCC4=CC(OC4=O)OC)C)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2CC/C(=C\OS(=O)(=O)O)/[C@@H]3CCC4=C[C@H](OC4=O)OC)C)(C)C
InChI InChI=1S/C26H40O7S/c1-24(2)12-6-13-26(4)20(24)11-14-25(3)19(9-7-17-15-22(31-5)33-23(17)27)18(8-10-21(25)26)16-32-34(28,29)30/h15-16,19-22H,6-14H2,1-5H3,(H,28,29,30)/b18-16+/t19-,20-,21-,22-,25+,26-/m0/s1
InChI Key LNWZALYQTMHQIK-SAKQQJCOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40O7S
Molecular Weight 496.70 g/mol
Exact Mass 496.24947478 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 6
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 [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-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 + 0.9626 96.26%
Caco-2 - 0.6835 68.35%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Plasma membrane 0.3807 38.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.9077 90.77%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9202 92.02%
P-glycoprotein inhibitior + 0.7067 70.67%
P-glycoprotein substrate - 0.6868 68.68%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.8419 84.19%
CYP2C9 inhibition - 0.7360 73.60%
CYP2C19 inhibition - 0.7097 70.97%
CYP2D6 inhibition - 0.8685 86.85%
CYP1A2 inhibition - 0.7047 70.47%
CYP2C8 inhibition + 0.5589 55.89%
CYP inhibitory promiscuity - 0.7788 77.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.6064 60.64%
Eye corrosion - 0.9723 97.23%
Eye irritation - 0.9203 92.03%
Skin irritation - 0.7537 75.37%
Skin corrosion - 0.8829 88.29%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5666 56.66%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.8026 80.26%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7290 72.90%
Acute Oral Toxicity (c) III 0.5697 56.97%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.6824 68.24%
Thyroid receptor binding + 0.5623 56.23%
Glucocorticoid receptor binding + 0.8186 81.86%
Aromatase binding + 0.7588 75.88%
PPAR gamma + 0.5597 55.97%
Honey bee toxicity - 0.7465 74.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
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 97.13% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.00% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.06% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.67% 82.69%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.31% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.91% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.75% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.60% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.68% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.31% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.51% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.20% 97.25%
CHEMBL1871 P10275 Androgen Receptor 82.60% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 82.17% 94.75%
CHEMBL5028 O14672 ADAM10 81.29% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.07% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.99% 93.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.92% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.85% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.34% 92.94%

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 53484120
LOTUS LTS0100335
wikiData Q105154555