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6-[[8a-[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]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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 69b5be87-d1b4-412d-90b2-9f2f08d666e6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[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]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H88O24/c1-23-32(58)34(60)39(65)47(74-23)78-43-28(22-72-24(2)57)76-46(42(68)38(43)64)73-21-27-33(59)35(61)40(66)48(75-27)80-50(71)56-18-16-51(3,4)20-26(56)25-10-11-30-53(7)14-13-31(77-49-41(67)36(62)37(63)44(79-49)45(69)70)52(5,6)29(53)12-15-55(30,9)54(25,8)17-19-56/h10,23,26-44,46-49,58-68H,11-22H2,1-9H3,(H,69,70)
InChI Key XQHVCDKAFHCPPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H88O24
Molecular Weight 1145.30 g/mol
Exact Mass 1144.56655367 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.34
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-[[8a-[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]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7622 76.22%
Caco-2 - 0.8701 87.01%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8966 89.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7829 78.29%
OATP1B3 inhibitior - 0.4247 42.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5724 57.24%
BSEP inhibitior + 0.9282 92.82%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate - 0.5921 59.21%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.9398 93.98%
CYP2C9 inhibition - 0.8632 86.32%
CYP2C19 inhibition - 0.9090 90.90%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.8792 87.92%
CYP2C8 inhibition + 0.7896 78.96%
CYP inhibitory promiscuity - 0.9533 95.33%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.6180 61.80%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7389 73.89%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8697 86.97%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9489 94.89%
Acute Oral Toxicity (c) III 0.6866 68.66%
Estrogen receptor binding + 0.7710 77.10%
Androgen receptor binding + 0.7372 73.72%
Thyroid receptor binding + 0.6402 64.02%
Glucocorticoid receptor binding + 0.8006 80.06%
Aromatase binding + 0.6731 67.31%
PPAR gamma + 0.8394 83.94%
Honey bee toxicity - 0.6421 64.21%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9846 98.46%

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 98.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.10% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.34% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.81% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.10% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.11% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.06% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.60% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.86% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.47% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.46% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.54% 95.17%
CHEMBL5028 O14672 ADAM10 82.36% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.57% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.34% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.07% 95.50%

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.
Hedera taurica

Cross-Links

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PubChem 162917714
LOTUS LTS0266307
wikiData Q105339710