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methyl 3,4-dihydroxy-2-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydro-2H-pyran-6-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 a29154a0-c4ac-4735-b1de-9673c20f3e3d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 3,4-dihydroxy-2-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C=C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C=C(O6)C(=O)OC)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI InChI=1S/C43H66O15/c1-38(2)12-14-43(37(53)58-36-32(51)31(50)30(49)26(19-44)56-36)15-13-41(5)21(22(43)17-38)8-9-28-39(3)18-24(47)33(40(4,20-45)27(39)10-11-42(28,41)6)57-35-29(48)23(46)16-25(55-35)34(52)54-7/h8,16,22-24,26-33,35-36,44-51H,9-15,17-20H2,1-7H3
InChI Key NCPCXLXZPPAVQU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H66O15
Molecular Weight 823.00 g/mol
Exact Mass 822.44017139 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 3,4-dihydroxy-2-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7524 75.24%
Caco-2 - 0.8776 87.76%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7516 75.16%
P-glycoprotein inhibitior + 0.7682 76.82%
P-glycoprotein substrate - 0.5224 52.24%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.8504 85.04%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9011 90.11%
CYP2C8 inhibition + 0.7329 73.29%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5934 59.34%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.6306 63.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7177 71.77%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5132 51.32%
Acute Oral Toxicity (c) III 0.7499 74.99%
Estrogen receptor binding + 0.7713 77.13%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding - 0.5635 56.35%
Glucocorticoid receptor binding + 0.7652 76.52%
Aromatase binding + 0.6548 65.48%
PPAR gamma + 0.7920 79.20%
Honey bee toxicity - 0.7281 72.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9235 92.35%

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 98.94% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.59% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.76% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.68% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.07% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.93% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.15% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.92% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.67% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.67% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.35% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.28% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.27% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.60% 86.92%
CHEMBL5028 O14672 ADAM10 80.71% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.34% 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.
Meliosma lanceolata

Cross-Links

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PubChem 73109337
LOTUS LTS0139060
wikiData Q105177308