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2-[[3,4-Dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 97dc75e3-a94f-4b42-923a-ecb1b597da9a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[3,4-dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)OC6C(C(C(C(O6)CO)O)O)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)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C56H94O31/c1-7-56(6,87-55-49(86-53-45(74)40(69)35(64)29(19-59)81-53)46(75)47(30(20-60)82-55)84-51-43(72)38(67)33(62)27(17-57)79-51)16-10-15-24(3)12-8-11-23(2)13-9-14-25(4)21-76-54-48(85-52-44(73)39(68)34(63)28(18-58)80-52)41(70)36(65)31(83-54)22-77-50-42(71)37(66)32(61)26(5)78-50/h7,11,14-15,26-55,57-75H,1,8-10,12-13,16-22H2,2-6H3
InChI Key LIZVACWNHSZJPO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94O31
Molecular Weight 1263.30 g/mol
Exact Mass 1262.5779062 g/mol
Topological Polar Surface Area (TPSA) 495.00 Ų
XlogP -5.00
Atomic LogP (AlogP) -6.93
H-Bond Acceptor 31
H-Bond Donor 19
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4-Dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 - 0.8672 86.72%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7906 79.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior + 0.8227 82.27%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9503 95.03%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate - 0.5519 55.19%
CYP3A4 substrate + 0.6810 68.10%
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 + 0.6305 63.05%
CYP inhibitory promiscuity - 0.9295 92.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6905 69.05%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.6920 69.20%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8295 82.95%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6924 69.24%
skin sensitisation - 0.8837 88.37%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.7338 73.38%
Acute Oral Toxicity (c) III 0.6191 61.91%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.7984 79.84%
Honey bee toxicity - 0.5722 57.22%
Biodegradation - 0.7500 75.00%
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 97.81% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.93% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.44% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 93.91% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.10% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.08% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.77% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.70% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.50% 96.61%
CHEMBL3589 P55263 Adenosine kinase 82.26% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.20% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.83% 95.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.38% 92.08%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.24% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.03% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.02% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 80.93% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.86% 83.57%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.60% 95.71%

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 163008923
LOTUS LTS0067729
wikiData Q105152454