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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)-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 f2db46b9-cd62-44e8-8ca8-ba7227613caf
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)-6-methylocta-1,6-dienyl] hydrogen sulfate
SMILES (Canonical) CC1=CCC2C(CCCC2(C1CCC(=COS(=O)(=O)O)CCCC(=CCC3=C(C=CC(=C3)O)O)C)C)(C)C
SMILES (Isomeric) CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C\OS(=O)(=O)O)/CCC/C(=C/CC3=C(C=CC(=C3)O)O)/C)(CCCC2(C)C)C
InChI InChI=1S/C31H46O6S/c1-22(10-13-25-20-26(32)14-16-28(25)33)8-6-9-24(21-37-38(34,35)36)12-15-27-23(2)11-17-29-30(3,4)18-7-19-31(27,29)5/h10-11,14,16,20-21,27,29,32-33H,6-9,12-13,15,17-19H2,1-5H3,(H,34,35,36)/b22-10+,24-21-/t27-,29-,31+/m0/s1
InChI Key YWQLMAVHNHBVCN-NRDRPXJESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O6S
Molecular Weight 546.80 g/mol
Exact Mass 546.30151036 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 8.04
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 [(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)-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 + 0.9841 98.41%
Caco-2 - 0.7420 74.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5798 57.98%
OATP2B1 inhibitior - 0.5696 56.96%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.8348 83.48%
P-glycoprotein substrate + 0.5843 58.43%
CYP3A4 substrate + 0.6954 69.54%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7300 73.00%
CYP3A4 inhibition - 0.7752 77.52%
CYP2C9 inhibition - 0.7438 74.38%
CYP2C19 inhibition - 0.6678 66.78%
CYP2D6 inhibition - 0.8665 86.65%
CYP1A2 inhibition - 0.7040 70.40%
CYP2C8 inhibition + 0.7758 77.58%
CYP inhibitory promiscuity + 0.6166 61.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.6498 64.98%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9322 93.22%
Skin irritation - 0.7419 74.19%
Skin corrosion - 0.8489 84.89%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7330 73.30%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5821 58.21%
skin sensitisation - 0.7586 75.86%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7833 78.33%
Acute Oral Toxicity (c) III 0.6358 63.58%
Estrogen receptor binding + 0.8160 81.60%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.5865 58.65%
Glucocorticoid receptor binding + 0.7634 76.34%
Aromatase binding + 0.7021 70.21%
PPAR gamma + 0.6248 62.48%
Honey bee toxicity - 0.7708 77.08%
Biodegradation - 0.7250 72.50%
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 98.98% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.09% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 96.16% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.46% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.82% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.31% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.81% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.85% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.80% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.40% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.36% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.96% 94.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.45% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.52% 93.56%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.87% 94.01%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 83.62% 83.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.58% 85.49%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.53% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.43% 85.31%

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 10393240
LOTUS LTS0222331
wikiData Q105367060