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2-[4,5-Dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-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 2e1b8112-8b3f-4d5e-9f09-db90b89e44d8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4,5-dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-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)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)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)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C48H78O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3
InChI Key YYHHNGWWKYBCRQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.50
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-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 - 0.8871 88.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8331 83.31%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.5388 53.88%
CYP3A4 substrate + 0.7366 73.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
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 + 0.7174 71.74%
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 - 0.9067 90.67%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7588 75.88%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6920 69.20%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding - 0.5427 54.27%
Glucocorticoid receptor binding + 0.6404 64.04%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.7606 76.06%
Honey bee toxicity - 0.6666 66.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6350 63.50%
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 98.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.12% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.69% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.60% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.64% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.51% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.44% 97.25%
CHEMBL1871 P10275 Androgen Receptor 87.62% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 86.93% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.87% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.22% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.00% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.90% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.71% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.17% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 81.11% 90.17%

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.
Bupleurum falcatum
Bupleurum scorzonerifolium

Cross-Links

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PubChem 73157283
LOTUS LTS0002707
wikiData Q105368623