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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 174b41bf-03e5-49b5-a20e-3e8cad6aa715
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H100O29/c1-24-11-16-63(58(80)92-56-44(76)40(72)38(70)31(20-64)85-56)18-17-61(7)27(28(63)19-24)9-10-34-60(6)14-13-35(59(4,5)33(60)12-15-62(34,61)8)87-53-47(79)49(30(67)23-82-53)89-57-51(91-54-43(75)39(71)36(68)25(2)83-54)46(78)50(32(21-65)86-57)90-55-45(77)41(73)48(26(3)84-55)88-52-42(74)37(69)29(66)22-81-52/h9,25-26,28-57,64-79H,1,10-23H2,2-8H3
InChI Key NXVUJICAIOHVBL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H100O29
Molecular Weight 1321.40 g/mol
Exact Mass 1320.63502715 g/mol
Topological Polar Surface Area (TPSA) 452.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -3.52
H-Bond Acceptor 29
H-Bond Donor 16
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7709 77.09%
Caco-2 - 0.8674 86.74%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7009 70.09%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9399 93.99%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.5138 51.38%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.7766 77.66%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7882 78.82%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.9676 96.76%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.7614 76.14%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.6293 62.93%
Glucocorticoid receptor binding + 0.7942 79.42%
Aromatase binding + 0.6954 69.54%
PPAR gamma + 0.8165 81.65%
Honey bee toxicity - 0.6326 63.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9697 96.97%

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 98.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.32% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.71% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.80% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 88.95% 98.10%
CHEMBL233 P35372 Mu opioid receptor 87.75% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.37% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.48% 89.00%
CHEMBL5028 O14672 ADAM10 84.85% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.38% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.40% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.08% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 81.60% 92.50%

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.
Euptelea polyandra

Cross-Links

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PubChem 85230082
LOTUS LTS0154079
wikiData Q105187346