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[(4E,32E)-35-[6-[6-[6-[(3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-1,6,10,14,18,22,23,26,27,29,34,35-dodecahydroxy-21,25,32-trimethylpentatriaconta-4,32-dien-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 78875254-884d-4c39-9794-7c712547bce7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [(4E,32E)-35-[6-[6-[6-[(3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-1,6,10,14,18,22,23,26,27,29,34,35-dodecahydroxy-21,25,32-trimethylpentatriaconta-4,32-dien-2-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C73H126O27S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-56(81)67(90)72-70(93)61(86)43-63(99-72)71(94)66(89)47(4)35-38-55(80)62-42-60(85)69(92)73(98-62)68(91)57(82)39-45(2)33-36-53(79)41-59(84)65(88)48(5)40-58(83)64(87)46(3)34-37-52(78)29-22-28-50(76)25-20-24-49(75)26-21-27-51(77)30-23-31-54(44-74)100-101(95,96)97/h6-8,11-16,19,23,30,32,39,46,48-94H,1,4,9-10,17-18,20-22,24-29,31,33-38,40-44H2,2-3,5H3,(H,95,96,97)/b8-7+,12-11+,14-13+,16-15+,30-23+,32-19+,45-39+
InChI Key RVARPEICMQDLTG-CKPPPYFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C73H126O27S
Molecular Weight 1467.80 g/mol
Exact Mass 1466.82071991 g/mol
Topological Polar Surface Area (TPSA) 515.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 26
H-Bond Donor 22
Rotatable Bonds 54

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4E,32E)-35-[6-[6-[6-[(3E,7E,9E,11E,15E)-1,2-dihydroxyoctadeca-3,7,9,11,15,17-hexaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-1,6,10,14,18,22,23,26,27,29,34,35-dodecahydroxy-21,25,32-trimethylpentatriaconta-4,32-dien-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 + 0.5936 59.36%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior + 0.8292 82.92%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9604 96.04%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate + 0.7900 79.00%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8389 83.89%
CYP3A4 inhibition - 0.7486 74.86%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.6957 69.57%
CYP2D6 inhibition - 0.8647 86.47%
CYP1A2 inhibition - 0.7314 73.14%
CYP2C8 inhibition + 0.7585 75.85%
CYP inhibitory promiscuity - 0.9307 93.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6330 63.30%
Eye corrosion - 0.9733 97.33%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7497 74.97%
Skin corrosion - 0.8962 89.62%
Ames mutagenesis - 0.5278 52.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7755 77.55%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8096 80.96%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5696 56.96%
Acute Oral Toxicity (c) III 0.6057 60.57%
Estrogen receptor binding + 0.7816 78.16%
Androgen receptor binding + 0.6958 69.58%
Thyroid receptor binding + 0.6416 64.16%
Glucocorticoid receptor binding + 0.7424 74.24%
Aromatase binding + 0.5436 54.36%
PPAR gamma + 0.8026 80.26%
Honey bee toxicity - 0.5948 59.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9805 98.05%

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
CHEMBL220 P22303 Acetylcholinesterase 96.63% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.31% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 96.24% 98.75%
CHEMBL4040 P28482 MAP kinase ERK2 95.92% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.18% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.84% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.72% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.46% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.38% 97.29%
CHEMBL340 P08684 Cytochrome P450 3A4 91.76% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 91.51% 91.49%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.15% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.81% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.61% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.36% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.26% 97.21%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 89.15% 92.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.06% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.97% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.69% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.41% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.20% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.01% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.98% 99.17%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.61% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.90% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.75% 95.93%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.30% 92.32%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.73% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.67% 96.47%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 84.35% 92.86%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.82% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.67% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.66% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.44% 97.09%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.29% 96.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.59% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.58% 96.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.43% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.41% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.34% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.26% 90.08%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 81.24% 82.05%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.75% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.69% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.46% 100.00%

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 15102427
LOTUS LTS0234970
wikiData Q105245933