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2-[[6-[14-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-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 54b3b8be-510c-4cd2-8fd2-1a5c0928046d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[6-[14-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-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)OC4C(C(C(C(O4)C)O)O)O)O)O)C)C)C)O)O)OC5C(C(C(C(O5)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)OC4C(C(C(C(O4)C)O)O)O)O)O)C)C)C)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O)O
InChI InChI=1S/C50H84O24/c1-9-50(8,74-49-42(64)37(59)43(28(19-51)70-49)72-47-39(61)34(56)31(53)26(6)68-47)18-12-17-23(3)14-10-13-22(2)15-11-16-24(4)20-65-46-41(63)36(58)44(73-48-40(62)35(57)32(54)27(7)69-48)29(71-46)21-66-45-38(60)33(55)30(52)25(5)67-45/h9,13,16-17,25-49,51-64H,1,10-12,14-15,18-21H2,2-8H3
InChI Key IDLCGCOEKSNNME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H84O24
Molecular Weight 1069.20 g/mol
Exact Mass 1068.53525354 g/mol
Topological Polar Surface Area (TPSA) 376.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -2.70
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[14-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-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 - 0.7609 76.09%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7499 74.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8811 88.11%
OATP1B3 inhibitior + 0.8497 84.97%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9454 94.54%
P-glycoprotein inhibitior + 0.7381 73.81%
P-glycoprotein substrate - 0.5927 59.27%
CYP3A4 substrate + 0.6687 66.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.9053 90.53%
CYP2C9 inhibition - 0.8932 89.32%
CYP2C19 inhibition - 0.8577 85.77%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8637 86.37%
CYP2C8 inhibition + 0.5893 58.93%
CYP inhibitory promiscuity - 0.9168 91.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6738 67.38%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.6626 66.26%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8231 82.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6299 62.99%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6448 64.48%
Acute Oral Toxicity (c) III 0.6586 65.86%
Estrogen receptor binding + 0.8002 80.02%
Androgen receptor binding + 0.5991 59.91%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.6720 67.20%
PPAR gamma + 0.7797 77.97%
Honey bee toxicity - 0.5335 53.35%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9398 93.98%

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 97.11% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.43% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.25% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 92.81% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.52% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.96% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.00% 99.17%
CHEMBL2581 P07339 Cathepsin D 86.98% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 85.60% 91.49%
CHEMBL3589 P55263 Adenosine kinase 82.16% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.93% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.67% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.60% 97.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.39% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.81% 95.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.52% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.50% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.47% 86.92%

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.
Nicotiana tabacum

Cross-Links

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PubChem 73109831
LOTUS LTS0008919
wikiData Q105111410