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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-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 961c532b-80ea-4021-b5b0-2d180cc637b1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
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-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H94O26/c1-23-34(62)38(66)42(70)49(77-23)82-46-29(19-59)79-48(45(73)41(46)69)76-21-30-37(65)40(68)44(72)51(80-30)84-53(74)58-15-10-26-25(27(58)18-54(3,4)16-17-58)8-9-31-55(26,5)13-11-32-56(31,6)14-12-33(57(32,7)22-60)81-52-47(36(64)28(61)20-75-52)83-50-43(71)39(67)35(63)24(2)78-50/h8,23-24,26-52,59-73H,9-22H2,1-7H3
InChI Key JYQMNJRCNBQBSR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O26
Molecular Weight 1207.30 g/mol
Exact Mass 1206.60333310 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.93
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 13

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-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 - 0.8798 87.98%
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 + 0.9055 90.55%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8889 88.89%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.5567 55.67%
CYP3A4 substrate + 0.7354 73.54%
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 + 0.7018 70.18%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7738 77.38%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7976 79.76%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9094 90.94%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.7120 71.20%
Thyroid receptor binding + 0.6049 60.49%
Glucocorticoid receptor binding + 0.7770 77.70%
Aromatase binding + 0.6708 67.08%
PPAR gamma + 0.8298 82.98%
Honey bee toxicity - 0.6532 65.32%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5650 56.50%
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 98.23% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.68% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.27% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.79% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.59% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.43% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.74% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.87% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.90% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.60% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.42% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.23% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.29% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.31% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.92% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.56% 91.07%
CHEMBL5028 O14672 ADAM10 81.54% 97.50%
CHEMBL2581 P07339 Cathepsin D 80.64% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 80.26% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.00% 94.33%

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.
Hedera taurica

Cross-Links

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PubChem 163018890
LOTUS LTS0038998
wikiData Q105137152