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[5-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-3-formyl-2-hydroxy-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 ae068eb7-f44c-4319-aedb-a9b39fbda37b
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
IUPAC Name [5-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate
SMILES (Canonical) CC1CCC2C(CCCC2(C1=CC3=CC(=C(C(=C3OS(=O)(=O)O)C=O)O)OS(=O)(=O)O)C)(C)C
SMILES (Isomeric) C[C@H]\1CC[C@@H]2[C@@](/C1=C/C3=CC(=C(C(=C3OS(=O)(=O)O)C=O)O)OS(=O)(=O)O)(CCCC2(C)C)C
InChI InChI=1S/C22H30O10S2/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(31-33(25,26)27)19(24)15(12-23)20(14)32-34(28,29)30/h10-13,18,24H,5-9H2,1-4H3,(H,25,26,27)(H,28,29,30)/b16-10+/t13-,18-,22+/m0/s1
InChI Key VFBOORDDCFDMAN-MDLVQSFPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H30O10S2
Molecular Weight 518.60 g/mol
Exact Mass 518.12803950 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-3-formyl-2-hydroxy-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 + 0.9869 98.69%
Caco-2 - 0.7142 71.42%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5462 54.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8004 80.04%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5757 57.57%
P-glycoprotein inhibitior + 0.6479 64.79%
P-glycoprotein substrate - 0.6929 69.29%
CYP3A4 substrate + 0.6574 65.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8421 84.21%
CYP3A4 inhibition - 0.9320 93.20%
CYP2C9 inhibition - 0.7548 75.48%
CYP2C19 inhibition - 0.7028 70.28%
CYP2D6 inhibition - 0.8745 87.45%
CYP1A2 inhibition - 0.7000 70.00%
CYP2C8 inhibition + 0.6921 69.21%
CYP inhibitory promiscuity - 0.6668 66.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9776 97.76%
Eye irritation - 0.8879 88.79%
Skin irritation - 0.7454 74.54%
Skin corrosion - 0.8675 86.75%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3870 38.70%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7549 75.49%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8227 82.27%
Acute Oral Toxicity (c) III 0.6372 63.72%
Estrogen receptor binding + 0.7379 73.79%
Androgen receptor binding + 0.6928 69.28%
Thyroid receptor binding + 0.5547 55.47%
Glucocorticoid receptor binding + 0.7880 78.80%
Aromatase binding + 0.7434 74.34%
PPAR gamma + 0.5718 57.18%
Honey bee toxicity - 0.8122 81.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5355 53.55%
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 96.89% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.37% 92.94%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 93.96% 98.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.52% 99.18%
CHEMBL2581 P07339 Cathepsin D 89.58% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.43% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.04% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.72% 96.09%
CHEMBL233 P35372 Mu opioid receptor 88.25% 97.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.90% 91.03%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.49% 95.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.30% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.94% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.13% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.91% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.45% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.27% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.19% 95.50%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.68% 83.57%

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 16216148
LOTUS LTS0063500
wikiData Q105285049