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[4-hydroxy-3-[[(1R,2S,5S)-5-[2-[(1R,2S,3S)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-enyl)cyclohexyl]ethyl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]phenyl] 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 622f74d5-2b95-4ed6-96e2-57dc4ec44469
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [4-hydroxy-3-[[(1R,2S,5S)-5-[2-[(1R,2S,3S)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-enyl)cyclohexyl]ethyl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]phenyl] hydrogen sulfate
SMILES (Canonical) CC1CCC2=C(C1(C)CC3=C(C=CC(=C3)OS(=O)(=O)O)O)CCCC2(C)CCC4C(=C)CCC(C4(C)CCC=C(C)C)O
SMILES (Isomeric) C[C@H]1CCC2=C([C@]1(C)CC3=C(C=CC(=C3)OS(=O)(=O)O)O)CCC[C@@]2(C)CC[C@@H]4C(=C)CC[C@@H]([C@@]4(C)CCC=C(C)C)O
InChI InChI=1S/C36H54O6S/c1-24(2)10-8-20-35(6)29(25(3)12-17-33(35)38)18-21-34(5)19-9-11-31-30(34)15-13-26(4)36(31,7)23-27-22-28(14-16-32(27)37)42-43(39,40)41/h10,14,16,22,26,29,33,37-38H,3,8-9,11-13,15,17-21,23H2,1-2,4-7H3,(H,39,40,41)/t26-,29+,33-,34-,35-,36+/m0/s1
InChI Key UKEVRRCXKBBEDX-UOGGXAQNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H54O6S
Molecular Weight 614.90 g/mol
Exact Mass 614.36411061 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 8.90
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-hydroxy-3-[[(1R,2S,5S)-5-[2-[(1R,2S,3S)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-enyl)cyclohexyl]ethyl]-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]phenyl] 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 + 0.9855 98.55%
Caco-2 - 0.7832 78.32%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5473 54.73%
OATP2B1 inhibitior + 0.5753 57.53%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.7808 78.08%
P-glycoprotein substrate + 0.5380 53.80%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 0.7724 77.24%
CYP2D6 substrate - 0.7168 71.68%
CYP3A4 inhibition - 0.7498 74.98%
CYP2C9 inhibition - 0.7548 75.48%
CYP2C19 inhibition - 0.6661 66.61%
CYP2D6 inhibition - 0.8610 86.10%
CYP1A2 inhibition - 0.7174 71.74%
CYP2C8 inhibition + 0.6395 63.95%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.6480 64.80%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.7440 74.40%
Skin corrosion - 0.8633 86.33%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7654 76.54%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.7852 78.52%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7395 73.95%
Acute Oral Toxicity (c) III 0.6198 61.98%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.7837 78.37%
Thyroid receptor binding + 0.5217 52.17%
Glucocorticoid receptor binding + 0.7648 76.48%
Aromatase binding + 0.7328 73.28%
PPAR gamma + 0.6034 60.34%
Honey bee toxicity - 0.6895 68.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.61% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.77% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.65% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.30% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.29% 97.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.60% 96.12%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.79% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.30% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 87.21% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.46% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.34% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.08% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.21% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.25% 99.15%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.04% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.01% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.73% 97.33%
CHEMBL3401 O75469 Pregnane X receptor 80.48% 94.73%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.33% 91.43%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.23% 99.18%

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 163106174
LOTUS LTS0125007
wikiData Q105274490