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6-[[8a-[6-[[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-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 e7ed8132-55cf-4365-9e34-7fccb2aab9e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[6-[[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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/C50H78O20/c1-22(51)64-20-25-30(52)32(54)36(58)41(66-25)65-21-26-31(53)33(55)37(59)42(67-26)70-44(63)50-17-15-45(2,3)19-24(50)23-9-10-28-47(6)13-12-29(68-43-38(60)34(56)35(57)39(69-43)40(61)62)46(4,5)27(47)11-14-49(28,8)48(23,7)16-18-50/h9,24-39,41-43,52-60H,10-21H2,1-8H3,(H,61,62)
InChI Key VYDDMKXRPPGWCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H78O20
Molecular Weight 999.10 g/mol
Exact Mass 998.50864487 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-[6-[[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-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 - 0.8769 87.69%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8966 89.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7568 75.68%
OATP1B3 inhibitior - 0.4247 42.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5724 57.24%
BSEP inhibitior + 0.8242 82.42%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate - 0.7371 73.71%
CYP3A4 substrate + 0.7223 72.23%
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 + 0.7605 76.05%
CYP inhibitory promiscuity - 0.9533 95.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.6180 61.80%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6664 66.64%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8947 89.47%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8815 88.15%
Acute Oral Toxicity (c) III 0.6866 68.66%
Estrogen receptor binding + 0.7941 79.41%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding + 0.5427 54.27%
Glucocorticoid receptor binding + 0.7766 77.66%
Aromatase binding + 0.6383 63.83%
PPAR gamma + 0.8198 81.98%
Honey bee toxicity - 0.6977 69.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5955 59.55%
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 97.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.02% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.09% 90.17%
CHEMBL2581 P07339 Cathepsin D 88.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.37% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.34% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.32% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.43% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.98% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.41% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.63% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.31% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.18% 99.17%
CHEMBL5028 O14672 ADAM10 82.36% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.87% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.26% 94.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.17% 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 163029658
LOTUS LTS0104840
wikiData Q105298901