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beta-D-Glucopyranosyl (3beta)-3-[(O-beta-D-glucopyranosyl-(1-->3)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosyl)oxy]olean-12-en-28-oate

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 961967b5-71f8-4d32-af0d-d7f61344f841
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] 10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)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)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-40(67)37(64)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-41(68)43(76-45-39(66)36(63)33(60)26(20-56)71-45)42(28(22-58)73-47)75-44-38(65)35(62)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3
InChI Key MUJBUNJXXCRGGT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -2.04
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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beta-D-Glucopyranosyl (3beta)-3-[(O-beta-D-glucopyranosyl-(1-->3)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosyl)oxy]olean-12-en-28-oate

2D Structure

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2D Structure of beta-D-Glucopyranosyl (3beta)-3-[(O-beta-D-glucopyranosyl-(1-->3)-O-[beta-D-glucopyranosyl-(1-->4)]-beta-D-glucopyranosyl)oxy]olean-12-en-28-oate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8826 88.26%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7349 73.49%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8218 82.18%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate - 0.8731 87.31%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.6245 62.45%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7460 74.60%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9572 95.72%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8589 85.89%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7859 78.59%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding - 0.5065 50.65%
Glucocorticoid receptor binding + 0.7277 72.77%
Aromatase binding + 0.6417 64.17%
PPAR gamma + 0.7903 79.03%
Honey bee toxicity - 0.7011 70.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5805 58.05%
Fish aquatic toxicity + 0.9603 96.03%

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 98.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.46% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.12% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.05% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.96% 96.77%
CHEMBL2581 P07339 Cathepsin D 86.60% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.56% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.86% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.08% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.25% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.23% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.17% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%

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.
Phytolacca dodecandra

Cross-Links

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PubChem 73800026
LOTUS LTS0149384
wikiData Q105172436