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2-[6-[[8,14-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 b1caa14b-5b76-4abc-b0c6-ba258afccde5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[6-[[8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)O)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)O)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C48H80O18/c1-21-30(53)32(55)36(59)41(62-21)66-38-26(19-61-40-35(58)33(56)31(54)25(18-49)63-40)64-42(37(60)34(38)57)65-29-10-11-45(6)27(44(29,4)5)9-12-46(7)39(45)24(51)15-22-23-16-43(2,3)13-14-48(23,20-50)28(52)17-47(22,46)8/h15,21,23-42,49-60H,9-14,16-20H2,1-8H3
InChI Key SDXXOZBRDPPCPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O18
Molecular Weight 945.10 g/mol
Exact Mass 944.53446570 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 18
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 2-[6-[[8,14-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8883 88.83%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7878 78.78%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6470 64.70%
P-glycoprotein inhibitior + 0.7503 75.03%
P-glycoprotein substrate - 0.5801 58.01%
CYP3A4 substrate + 0.7295 72.95%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6879 68.79%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7954 79.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7705 77.05%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6144 61.44%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8832 88.32%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.7276 72.76%
Thyroid receptor binding - 0.5569 55.69%
Glucocorticoid receptor binding + 0.6348 63.48%
Aromatase binding + 0.6554 65.54%
PPAR gamma + 0.7663 76.63%
Honey bee toxicity - 0.6341 63.41%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9174 91.74%

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 98.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.42% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.56% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.18% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.47% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.54% 90.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.46% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.22% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.13% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.84% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.35% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.36% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.98% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.41% 86.92%
CHEMBL1937 Q92769 Histone deacetylase 2 80.86% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.80% 92.94%

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.
Bupleurum falcatum

Cross-Links

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PubChem 74029727
LOTUS LTS0042601
wikiData Q105250924