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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 603c81af-d2bf-4361-82fb-86ce96e4ff44
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=C)C)C)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=C)C)C)O)O)O)O)O
InChI InChI=1S/C47H76O17/c1-21(2)23-10-15-47(42(58)64-40-37(57)35(55)33(53)26(18-48)61-40)17-16-45(6)24(30(23)47)8-9-28-43(4)13-12-29(44(5,20-49)27(43)11-14-46(28,45)7)62-41-38(32(52)25(50)19-59-41)63-39-36(56)34(54)31(51)22(3)60-39/h22-41,48-57H,1,8-20H2,2-7H3
InChI Key XTUGHLYKIZTHKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6980 69.80%
Caco-2 - 0.8877 88.77%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7315 73.15%
OATP2B1 inhibitior - 0.8778 87.78%
OATP1B1 inhibitior + 0.8600 86.00%
OATP1B3 inhibitior + 0.8452 84.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.7005 70.05%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.5587 55.87%
CYP3A4 substrate + 0.7442 74.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9279 92.79%
CYP2C9 inhibition - 0.9079 90.79%
CYP2C19 inhibition - 0.9070 90.70%
CYP2D6 inhibition - 0.9472 94.72%
CYP1A2 inhibition - 0.9055 90.55%
CYP2C8 inhibition + 0.7272 72.72%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6772 67.72%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9069 90.69%
Skin irritation + 0.5344 53.44%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7819 78.19%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9117 91.17%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8848 88.48%
Acute Oral Toxicity (c) I 0.5670 56.70%
Estrogen receptor binding + 0.7696 76.96%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding - 0.5725 57.25%
Glucocorticoid receptor binding + 0.6983 69.83%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.7680 76.80%
Honey bee toxicity - 0.5973 59.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9592 95.92%

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
CHEMBL233 P35372 Mu opioid receptor 96.84% 97.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.52% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.96% 91.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.62% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.70% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.37% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.68% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.92% 92.86%
CHEMBL2581 P07339 Cathepsin D 89.53% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.56% 94.45%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 86.54% 85.83%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.18% 96.61%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.55% 97.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.38% 96.77%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.22% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.85% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.78% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.69% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.67% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.32% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.28% 91.19%
CHEMBL237 P41145 Kappa opioid receptor 83.49% 98.10%
CHEMBL5028 O14672 ADAM10 82.74% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.65% 94.00%
CHEMBL3589 P55263 Adenosine kinase 82.53% 98.05%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.51% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.31% 97.53%
CHEMBL5255 O00206 Toll-like receptor 4 81.94% 92.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.87% 95.36%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 81.27% 91.83%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.99% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.76% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.38% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.26% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.08% 95.89%

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.
Pulsatilla cernua

Cross-Links

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PubChem 75287676
LOTUS LTS0237159
wikiData Q105341928