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Methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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 50d2d872-208e-4636-ad2d-e0d9a0ce0d8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C54H86O23/c1-49(2)15-17-54(48(68)77-46-38(65)35(62)32(59)26(21-56)72-46)18-16-52(6)23(24(54)19-49)9-10-29-51(5)13-12-30(50(3,4)28(51)11-14-53(29,52)7)73-47-41(75-45-37(64)34(61)31(58)25(20-55)70-45)39(66)40(42(76-47)43(67)69-8)74-44-36(63)33(60)27(22-57)71-44/h9,24-42,44-47,55-66H,10-22H2,1-8H3
InChI Key MPBZVIANUULHQT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O23
Molecular Weight 1103.20 g/mol
Exact Mass 1102.55598899 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8036 80.36%
Caco-2 - 0.8809 88.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8743 87.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7400 74.00%
OATP1B3 inhibitior + 0.8514 85.14%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8984 89.84%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate - 0.7996 79.96%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.8952 89.52%
CYP2C9 inhibition - 0.8464 84.64%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.8952 89.52%
CYP2C8 inhibition + 0.7221 72.21%
CYP inhibitory promiscuity - 0.9266 92.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4843 48.43%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6018 60.18%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7169 71.69%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.9572 95.72%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6825 68.25%
Acute Oral Toxicity (c) III 0.6253 62.53%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.5280 52.80%
Glucocorticoid receptor binding + 0.7832 78.32%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.8097 80.97%
Honey bee toxicity - 0.6508 65.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9617 96.17%

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 98.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.73% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.90% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.36% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.00% 94.33%
CHEMBL2581 P07339 Cathepsin D 86.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.07% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.23% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.70% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.79% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.86% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.82% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.32% 92.62%

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.
Aralia chinensis
Aralia elata
Tetrapanax papyrifer

Cross-Links

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PubChem 85150687
LOTUS LTS0107275
wikiData Q105169326