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[6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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 59131aae-51d9-4bde-9fed-b1468f683c60
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H84O23/c1-23-10-15-54(17-16-52(6)26(27(54)18-23)8-9-32-50(4)13-12-33(75-46-40(64)35(59)28(57)19-70-46)51(5,22-55)31(50)11-14-53(32,52)7)49(68)77-48-42(66)38(62)36(60)29(73-48)20-71-45-43(67)39(63)44(30(74-45)21-69-25(3)56)76-47-41(65)37(61)34(58)24(2)72-47/h8,24,27-48,55,57-67H,1,9-22H2,2-7H3
InChI Key OEEIXDVEDJTQPJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H84O23
Molecular Weight 1101.20 g/mol
Exact Mass 1100.54033892 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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 + 0.6730 67.30%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8211 82.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior - 0.2951 29.51%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior + 0.9363 93.63%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.6256 62.56%
CYP3A4 substrate + 0.7429 74.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.7559 75.59%
CYP2C9 inhibition - 0.9057 90.57%
CYP2C19 inhibition - 0.9112 91.12%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.7951 79.51%
CYP inhibitory promiscuity - 0.9776 97.76%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.5116 51.16%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7815 78.15%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9119 91.19%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8640 86.40%
Acute Oral Toxicity (c) III 0.7306 73.06%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.7461 74.61%
Thyroid receptor binding + 0.6225 62.25%
Glucocorticoid receptor binding + 0.7621 76.21%
Aromatase binding + 0.6460 64.60%
PPAR gamma + 0.8413 84.13%
Honey bee toxicity - 0.6452 64.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9712 97.12%

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 98.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.56% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.12% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.26% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.72% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL5028 O14672 ADAM10 87.56% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.04% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.77% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.74% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.82% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.61% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 85.23% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.36% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.73% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.17% 97.25%
CHEMBL233 P35372 Mu opioid receptor 83.06% 97.93%
CHEMBL5255 O00206 Toll-like receptor 4 81.93% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 81.32% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.90% 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 helix

Cross-Links

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PubChem 162907928
LOTUS LTS0035134
wikiData Q105190214