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[(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] 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 987b8781-bfd1-4603-8d49-dd86ef6bc44c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O7S/c1-21-8-16-29-30(3,4)17-6-18-31(29,5)26(21)13-9-23(20-38-39(35,36)37)10-14-27(33)22(2)7-11-24-19-25(32)12-15-28(24)34/h7-8,12,15,19-20,26-27,29,32-34H,6,9-11,13-14,16-18H2,1-5H3,(H,35,36,37)/b22-7+,23-20-/t26-,27?,29-,31+/m0/s1
InChI Key WXHXYFQDYWLRMT-ZUKWRZHHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O7S
Molecular Weight 562.80 g/mol
Exact Mass 562.29642498 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 7.01
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1Z,6E)-2-[2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-8-(2,5-dihydroxyphenyl)-5-hydroxy-6-methylocta-1,6-dienyl] 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 + 0.9868 98.68%
Caco-2 - 0.7756 77.56%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5547 55.47%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8440 84.40%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.8012 80.12%
P-glycoprotein substrate + 0.6026 60.26%
CYP3A4 substrate + 0.6950 69.50%
CYP2C9 substrate - 0.7724 77.24%
CYP2D6 substrate - 0.7168 71.68%
CYP3A4 inhibition - 0.7471 74.71%
CYP2C9 inhibition - 0.7781 77.81%
CYP2C19 inhibition - 0.6888 68.88%
CYP2D6 inhibition - 0.8669 86.69%
CYP1A2 inhibition - 0.7364 73.64%
CYP2C8 inhibition + 0.7306 73.06%
CYP inhibitory promiscuity + 0.5236 52.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.6482 64.82%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.7425 74.25%
Skin corrosion - 0.8460 84.60%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7258 72.58%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.7702 77.02%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8190 81.90%
Acute Oral Toxicity (c) III 0.6231 62.31%
Estrogen receptor binding + 0.8116 81.16%
Androgen receptor binding + 0.7036 70.36%
Thyroid receptor binding + 0.5780 57.80%
Glucocorticoid receptor binding + 0.7598 75.98%
Aromatase binding + 0.6865 68.65%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.6988 69.88%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
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 99.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.94% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.13% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 95.72% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.20% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.81% 94.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.59% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 92.06% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.99% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.91% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.31% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.23% 99.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.23% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.19% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.61% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.88% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.69% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.59% 93.40%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.11% 94.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.97% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.05% 97.25%

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 101719063
LOTUS LTS0165904
wikiData Q105314655