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[3-[3,4-Dihydroxy-5-[3-hydroxy-5-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)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 2d7f44e7-ef71-4810-b2d2-9643de0ccddf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3-[3,4-dihydroxy-5-[3-hydroxy-5-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)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(OC(C2O)OC3C(OC(C(C3O)O)OC4C(C(C(OC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)O)O)C)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(C(C(OC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)O)O)C)CO)O)O)O
InChI InChI=1S/C59H96O27/c1-22-33(65)36(68)40(72)48(77-22)83-45-29(20-61)81-51(43(45)75)82-44-24(3)79-49(42(74)39(44)71)84-46-38(70)34(66)23(2)78-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(63)47(85-50-41(73)37(69)35(67)28(19-60)80-50)56(7,21-62)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3
InChI Key RWOOWEGXAVNHHU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O27
Molecular Weight 1237.40 g/mol
Exact Mass 1236.61389778 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.58
H-Bond Acceptor 27
H-Bond Donor 16
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[3,4-Dihydroxy-5-[3-hydroxy-5-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)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 + 0.8593 85.93%
Caco-2 - 0.8780 87.80%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7450 74.50%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9466 94.66%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.5351 53.51%
CYP3A4 substrate + 0.7266 72.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.6991 69.91%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.8024 80.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7863 78.63%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8852 88.52%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8016 80.16%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.7542 75.42%
Thyroid receptor binding + 0.6244 62.44%
Glucocorticoid receptor binding + 0.8000 80.00%
Aromatase binding + 0.6523 65.23%
PPAR gamma + 0.8355 83.55%
Honey bee toxicity - 0.6902 69.02%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9565 95.65%

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 98.95% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.95% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.64% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.80% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.66% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.57% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.48% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.21% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.04% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.49% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.30% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.12% 91.07%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.66% 91.65%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.66% 87.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.17% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.10% 95.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.27% 81.11%
CHEMBL3401 O75469 Pregnane X receptor 82.25% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.08% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.38% 94.33%
CHEMBL5028 O14672 ADAM10 80.95% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163063464
LOTUS LTS0179698
wikiData Q105246642