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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-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 00d4a33d-ac34-4119-87c2-30cdc9541840
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-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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)CO)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)CO)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/C60H96O29/c1-23-32(64)35(67)41(73)50(81-23)86-45-27(20-62)83-49(44(76)40(45)72)80-21-28-34(66)37(69)43(75)52(84-28)89-54(79)60-16-14-55(2,3)18-25(60)24-8-9-30-56(4)12-11-31(57(5,22-63)29(56)10-13-59(30,7)58(24,6)15-17-60)85-53-47(39(71)38(70)46(87-53)48(77)78)88-51-42(74)36(68)33(65)26(19-61)82-51/h8,23,25-47,49-53,61-76H,9-22H2,1-7H3,(H,77,78)
InChI Key OJAPPKDJIFLTTR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H96O29
Molecular Weight 1281.40 g/mol
Exact Mass 1280.60372702 g/mol
Topological Polar Surface Area (TPSA) 470.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -4.12
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 15

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-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 - 0.8730 87.30%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8940 89.40%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9261 92.61%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate - 0.5742 57.42%
CYP3A4 substrate + 0.7325 73.25%
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 + 0.7895 78.95%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7564 75.64%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9151 91.51%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.7681 76.81%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding + 0.6202 62.02%
Glucocorticoid receptor binding + 0.7952 79.52%
Aromatase binding + 0.6716 67.16%
PPAR gamma + 0.8267 82.67%
Honey bee toxicity - 0.6602 66.02%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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 98.09% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.80% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.00% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.85% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.84% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.14% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.19% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.93% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.86% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.71% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.11% 93.00%
CHEMBL2581 P07339 Cathepsin D 81.91% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 95.89%
CHEMBL5028 O14672 ADAM10 80.95% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.06% 90.17%

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 lanceolata

Cross-Links

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PubChem 162845984
LOTUS LTS0030169
wikiData Q105192966