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[(E,2R,3R)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] 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 76fedd99-2aad-4925-9cb9-41fcdf0e3190
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(E,2R,3R)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36)/b21-11+/t23-,26+,28-,29+,31-/m1/s1
InChI Key BYLGQJGORKATOK-JWMGXGOZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6S
Molecular Weight 548.80 g/mol
Exact Mass 548.31716042 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.77
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,2R,3R)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] 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 + 0.9819 98.19%
Caco-2 - 0.7420 74.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5587 55.87%
OATP2B1 inhibitior - 0.5651 56.51%
OATP1B1 inhibitior + 0.8491 84.91%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9556 95.56%
P-glycoprotein inhibitior + 0.7577 75.77%
P-glycoprotein substrate + 0.5646 56.46%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7300 73.00%
CYP3A4 inhibition - 0.7734 77.34%
CYP2C9 inhibition - 0.7620 76.20%
CYP2C19 inhibition - 0.6771 67.71%
CYP2D6 inhibition - 0.8698 86.98%
CYP1A2 inhibition - 0.7246 72.46%
CYP2C8 inhibition + 0.6977 69.77%
CYP inhibitory promiscuity + 0.5467 54.67%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.6471 64.71%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7499 74.99%
Skin corrosion - 0.8605 86.05%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3621 36.21%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7814 78.14%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7884 78.84%
Acute Oral Toxicity (c) III 0.6313 63.13%
Estrogen receptor binding + 0.7613 76.13%
Androgen receptor binding + 0.8085 80.85%
Thyroid receptor binding + 0.5209 52.09%
Glucocorticoid receptor binding + 0.6845 68.45%
Aromatase binding + 0.5781 57.81%
PPAR gamma + 0.6542 65.42%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6355 63.55%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.62% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.90% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.95% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.61% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.13% 94.73%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.65% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.96% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.15% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.80% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.70% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.53% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.30% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.88% 82.69%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.72% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 83.70% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.48% 93.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.17% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.13% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.56% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.29% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.02% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.99% 93.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.17% 96.38%

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 21632558
LOTUS LTS0263050
wikiData Q104949488