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[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 b89bab27-ee5c-4178-904a-bbf5e9dd0613
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H104O30/c1-25-36(69)40(73)45(78)54(86-25)92-50-31(21-66)88-52(48(81)43(50)76)85-24-32-39(72)42(75)47(80)56(89-32)94-58(82)64-17-15-59(2,3)19-27(64)26-9-10-34-61(6)13-12-35(60(4,5)33(61)11-14-63(34,8)62(26,7)16-18-64)90-57-51(93-53-44(77)37(70)28(67)22-83-53)49(29(68)23-84-57)91-55-46(79)41(74)38(71)30(20-65)87-55/h9,25,27-57,65-81H,10-24H2,1-8H3
InChI Key QPGKEEQBTWJHIK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H104O30
Molecular Weight 1353.50 g/mol
Exact Mass 1352.66124190 g/mol
Topological Polar Surface Area (TPSA) 472.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -4.08
H-Bond Acceptor 30
H-Bond Donor 17
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.7891 78.91%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8149 81.49%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9165 91.65%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate - 0.5719 57.19%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7440 74.40%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7569 75.69%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9393 93.93%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding + 0.6121 61.21%
Glucocorticoid receptor binding + 0.7772 77.72%
Aromatase binding + 0.6689 66.89%
PPAR gamma + 0.8276 82.76%
Honey bee toxicity - 0.6373 63.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9411 94.11%

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 98.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.01% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.00% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.16% 97.36%
CHEMBL2581 P07339 Cathepsin D 91.28% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 89.56% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.50% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.93% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.22% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.66% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.60% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.35% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.59% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.82% 86.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.67% 96.61%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.34% 83.57%
CHEMBL5028 O14672 ADAM10 80.31% 97.50%

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.
Akebia trifoliata
Aralia chinensis

Cross-Links

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PubChem 162980673
LOTUS LTS0255501
wikiData Q105225362