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3-[4-[5-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(4,8-dimethylnona-1,3,7-trienyl)-2,6-dimethylcyclohexen-1-yl]-3-hydroxypropanoic acid

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 0a41d4c2-581c-4cf7-8ff9-624882ecf9d5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 3-[4-[5-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(4,8-dimethylnona-1,3,7-trienyl)-2,6-dimethylcyclohexen-1-yl]-3-hydroxypropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H80O27/c1-20(2)8-6-9-21(3)10-7-11-50(5)14-23(12-22(4)31(50)24(55)13-30(57)58)69-49-44(77-45-36(63)32(59)25(56)19-68-45)39(66)41(28(17-53)73-49)74-48-40(67)43(76-46-37(64)34(61)27(16-52)71-46)42(29(18-54)72-48)75-47-38(65)35(62)33(60)26(15-51)70-47/h7-8,10-11,23-29,32-49,51-56,59-67H,6,9,12-19H2,1-5H3,(H,57,58)
InChI Key JRQCBGBJSUGEHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80O27
Molecular Weight 1113.20 g/mol
Exact Mass 1112.48869727 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -5.05
H-Bond Acceptor 26
H-Bond Donor 16
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[5-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(4,8-dimethylnona-1,3,7-trienyl)-2,6-dimethylcyclohexen-1-yl]-3-hydroxypropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5991 59.91%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8363 83.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8011 80.11%
OATP1B3 inhibitior + 0.8593 85.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9479 94.79%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.5816 58.16%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.9230 92.30%
CYP2C9 inhibition - 0.8254 82.54%
CYP2C19 inhibition - 0.8960 89.60%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.9047 90.47%
CYP2C8 inhibition + 0.6229 62.29%
CYP inhibitory promiscuity - 0.9128 91.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6333 63.33%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.6316 63.16%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8421 84.21%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8678 86.78%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8548 85.48%
Acute Oral Toxicity (c) III 0.4985 49.85%
Estrogen receptor binding + 0.8268 82.68%
Androgen receptor binding + 0.6640 66.40%
Thyroid receptor binding + 0.5270 52.70%
Glucocorticoid receptor binding + 0.6677 66.77%
Aromatase binding + 0.5777 57.77%
PPAR gamma + 0.7905 79.05%
Honey bee toxicity - 0.6346 63.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8705 87.05%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.77% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.87% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.39% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.19% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 88.93% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.77% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.57% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.46% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.37% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.35% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.02% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.60% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.73% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.72% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.52% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.51% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.41% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.67% 96.90%

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.
Anchistea virginica

Cross-Links

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PubChem 163009385
LOTUS LTS0085639
wikiData Q105134041