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[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 7c80e404-baa0-454b-b4b2-e7a95ff613d9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
InChI InChI=1S/C59H96O26/c1-24-34(63)38(67)43(72)49(78-24)84-47-46(83-50-44(73)40(69)36(65)29(21-61)80-50)27(62)22-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-45(74)41(70)37(66)30(81-51)23-77-48-42(71)39(68)35(64)28(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3
InChI Key CNFANWUVRHXFAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O26
Molecular Weight 1221.40 g/mol
Exact Mass 1220.61898316 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.54
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.7891 78.91%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8010 80.10%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7732 77.32%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate - 0.6193 61.93%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7176 71.76%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7475 74.75%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9099 90.99%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7805 78.05%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding + 0.5526 55.26%
Glucocorticoid receptor binding + 0.7624 76.24%
Aromatase binding + 0.6809 68.09%
PPAR gamma + 0.8129 81.29%
Honey bee toxicity - 0.6538 65.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9411 94.11%

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 98.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.13% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.01% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.99% 97.36%
CHEMBL2581 P07339 Cathepsin D 91.27% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.47% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 89.24% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.03% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.45% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.47% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.99% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.46% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.55% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 82.04% 90.17%
CHEMBL5028 O14672 ADAM10 80.31% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.04% 99.17%

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.
Decaisnea fargesii
Ilex paraguariensis
Larrea tridentata

Cross-Links

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PubChem 74409911
LOTUS LTS0186383
wikiData Q104965693