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10-[6-[[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 15322d71-f77e-4320-81bc-b043493a96b6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)O)(C)C)C(=O)O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)O)(C)C)C(=O)O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O)O
InChI InChI=1S/C47H76O18/c1-20-30(51)34(55)37(65-38-35(56)31(52)23(48)18-60-38)40(62-20)61-19-24-32(53)33(54)36(57)39(63-24)64-29-12-13-44(6)25(43(29,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)27(49)17-47(22,41(58)59)28(50)16-46(21,45)8/h9,20,22-40,48-57H,10-19H2,1-8H3,(H,58,59)
InChI Key DIIKKDUOSDFLTB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.31
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[6-[[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8271 82.71%
Caco-2 - 0.8906 89.06%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8653 86.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7233 72.33%
OATP1B3 inhibitior - 0.4215 42.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.7543 75.43%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate + 0.5065 50.65%
CYP3A4 substrate + 0.7348 73.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9495 94.95%
CYP2C9 inhibition - 0.8812 88.12%
CYP2C19 inhibition - 0.8995 89.95%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition + 0.7436 74.36%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6211 62.11%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.5934 59.34%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7394 73.94%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9450 94.50%
Acute Oral Toxicity (c) III 0.7349 73.49%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.7331 73.31%
Thyroid receptor binding - 0.5276 52.76%
Glucocorticoid receptor binding + 0.7088 70.88%
Aromatase binding + 0.6287 62.87%
PPAR gamma + 0.7912 79.12%
Honey bee toxicity - 0.6964 69.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5705 57.05%
Fish aquatic toxicity + 0.9671 96.71%

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 97.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.48% 90.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.33% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL5028 O14672 ADAM10 86.73% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.26% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.09% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.06% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.77% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.19% 85.31%
CHEMBL5255 O00206 Toll-like receptor 4 82.97% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.74% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.65% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.98% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.06% 94.45%
CHEMBL1871 P10275 Androgen Receptor 80.82% 96.43%
CHEMBL2581 P07339 Cathepsin D 80.40% 98.95%

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.
Albizia julibrissin

Cross-Links

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PubChem 75072106
LOTUS LTS0064364
wikiData Q104981402