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[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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 7664587b-aeae-4b9c-bd7f-119d0665d898
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)(C)C)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)(C)C)O)O)O)O)O
InChI InChI=1S/C52H84O21/c1-22-32(56)36(60)39(63)43(69-22)72-41-34(58)26(54)20-67-45(41)73-46(65)52-16-15-47(2,3)17-24(52)23-9-10-29-49(6)13-12-31(48(4,5)28(49)11-14-50(29,7)51(23,8)18-30(52)55)71-44-40(64)37(61)35(59)27(70-44)21-68-42-38(62)33(57)25(53)19-66-42/h9,22,24-45,53-64H,10-21H2,1-8H3
InChI Key SIDRUQIWMWRRLF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O21
Molecular Weight 1045.20 g/mol
Exact Mass 1044.55050968 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.76
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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 + 0.8271 82.71%
Caco-2 - 0.8887 88.87%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8653 86.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4037 40.37%
OATP1B3 inhibitior - 0.4215 42.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.8047 80.47%
P-glycoprotein inhibitior + 0.7500 75.00%
P-glycoprotein substrate - 0.5221 52.21%
CYP3A4 substrate + 0.7387 73.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.9495 94.95%
CYP2C9 inhibition - 0.8812 88.12%
CYP2C19 inhibition - 0.8995 89.95%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition + 0.7136 71.36%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6211 62.11%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.5934 59.34%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7622 76.22%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9538 95.38%
Acute Oral Toxicity (c) III 0.7349 73.49%
Estrogen receptor binding + 0.7834 78.34%
Androgen receptor binding + 0.7303 73.03%
Thyroid receptor binding - 0.4874 48.74%
Glucocorticoid receptor binding + 0.7576 75.76%
Aromatase binding + 0.6550 65.50%
PPAR gamma + 0.8063 80.63%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5295 52.95%
Fish aquatic toxicity + 0.9671 96.71%

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 98.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.64% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.23% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.15% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.43% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.40% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.70% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.16% 94.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.03% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.52% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.33% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 82.82% 92.50%
CHEMBL2581 P07339 Cathepsin D 82.52% 98.95%
CHEMBL1871 P10275 Androgen Receptor 81.40% 96.43%

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.
Stachys riederi

Cross-Links

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PubChem 85156678
LOTUS LTS0146311
wikiData Q105253685