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2-[[4,5-Dihydroxy-6-[10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 c3afeada-ef3a-420a-a22c-09723de3860d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[4,5-dihydroxy-6-[10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)CO)C)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)CO)C)C)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O
InChI InChI=1S/C44H74O21/c1-7-44(6,65-43-37(56)33(52)30(49)26(18-46)62-43)16-10-15-25(17-45)14-9-12-21(2)11-8-13-22(3)19-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(5)61-42)27(63-41)20-59-40-35(54)31(50)28(47)23(4)60-40/h7,12-13,15,23-24,26-43,45-57H,1,8-11,14,16-20H2,2-6H3
InChI Key OEXNWSIXBSIJSR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O21
Molecular Weight 939.00 g/mol
Exact Mass 938.47225936 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.58
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4,5-Dihydroxy-6-[10-(hydroxymethyl)-2,6,14-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7291 72.91%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7906 79.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.8227 82.27%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9019 90.19%
P-glycoprotein inhibitior + 0.7260 72.60%
P-glycoprotein substrate + 0.5062 50.62%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.9241 92.41%
CYP2C9 inhibition - 0.8670 86.70%
CYP2C19 inhibition - 0.8488 84.88%
CYP2D6 inhibition - 0.9426 94.26%
CYP1A2 inhibition - 0.8844 88.44%
CYP2C8 inhibition + 0.6571 65.71%
CYP inhibitory promiscuity - 0.9295 92.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6905 69.05%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.6920 69.20%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7838 78.38%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6299 62.99%
skin sensitisation - 0.8837 88.37%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6322 63.22%
Acute Oral Toxicity (c) III 0.6191 61.91%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.6014 60.14%
Thyroid receptor binding + 0.5611 56.11%
Glucocorticoid receptor binding + 0.7402 74.02%
Aromatase binding + 0.6731 67.31%
PPAR gamma + 0.7565 75.65%
Honey bee toxicity - 0.5393 53.93%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9493 94.93%

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 97.24% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.76% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.22% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 92.92% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.08% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 89.14% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.26% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.93% 98.95%
CHEMBL3589 P55263 Adenosine kinase 87.10% 98.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.39% 96.61%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.33% 83.57%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.11% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.09% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.02% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.96% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.85% 95.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.18% 97.47%

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.
Capsicum annuum

Cross-Links

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PubChem 162998166
LOTUS LTS0023717
wikiData Q105190648