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6-[[8a-[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]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-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 6efcdf30-1371-4def-87f3-a2d9a6fcf31c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[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]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-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C60H96O28/c1-23-32(63)35(66)41(72)50(80-23)85-45-27(21-62)82-49(44(75)40(45)71)79-22-28-34(65)37(68)43(74)52(83-28)88-54(78)60-17-15-55(2,3)19-25(60)24-9-10-30-57(6)13-12-31(56(4,5)29(57)11-14-59(30,8)58(24,7)16-18-60)84-53-47(39(70)38(69)46(86-53)48(76)77)87-51-42(73)36(67)33(64)26(20-61)81-51/h9,23,25-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)
InChI Key MVOFKYCQJKTMLF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H96O28
Molecular Weight 1265.40 g/mol
Exact Mass 1264.60881240 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -3.09
H-Bond Acceptor 27
H-Bond Donor 16
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-[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]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-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 + 0.7181 71.81%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8045 80.45%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9170 91.70%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate - 0.6688 66.88%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7806 78.06%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7449 74.49%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.9322 93.22%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9644 96.44%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.7655 76.55%
Androgen receptor binding + 0.7452 74.52%
Thyroid receptor binding + 0.6190 61.90%
Glucocorticoid receptor binding + 0.7998 79.98%
Aromatase binding + 0.6774 67.74%
PPAR gamma + 0.8316 83.16%
Honey bee toxicity - 0.6436 64.36%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9722 97.22%

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 98.59% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.15% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.94% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.98% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.75% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.84% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.91% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.64% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.31% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 86.20% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 85.06% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.70% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.49% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.28% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.66% 93.00%
CHEMBL5028 O14672 ADAM10 80.50% 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.
Meryta denhamii
Meryta lanceolata
Tetrapanax papyrifer

Cross-Links

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PubChem 75052601
LOTUS LTS0241836
wikiData Q105173189