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[3-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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

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 140eef8d-c78e-43ac-99a7-582df59b04df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)(C)C)CO)O)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)(C)C)CO)O)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
InChI InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)108-60-50(88)41(27-79)105-70(62(60)112-67-56(94)52(90)58(34(3)104-67)109-66-57(95)59(40(83)31-101-66)110-64-53(91)46(84)37(80)28-99-64)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)107-68-55(93)51(89)49(87)42(106-68)32-103-69-61(48(86)39(82)30-102-69)111-65-54(92)47(85)38(81)29-100-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3
InChI Key YOWOYOKDOHEOJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C78H124O35
Molecular Weight 1621.80 g/mol
Exact Mass 1620.7923156 g/mol
Topological Polar Surface Area (TPSA) 537.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.76
H-Bond Acceptor 35
H-Bond Donor 18
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7412 74.12%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8514 85.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7394 73.94%
OATP1B3 inhibitior - 0.4149 41.49%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.9729 97.29%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.6710 67.10%
CYP3A4 substrate + 0.7568 75.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8807 88.07%
CYP3A4 inhibition - 0.7385 73.85%
CYP2C9 inhibition - 0.8388 83.88%
CYP2C19 inhibition - 0.8911 89.11%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.8860 88.60%
CYP2C8 inhibition + 0.8292 82.92%
CYP inhibitory promiscuity - 0.9736 97.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6233 62.33%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.5687 56.87%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7521 75.21%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) III 0.8004 80.04%
Estrogen receptor binding + 0.5940 59.40%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding + 0.7329 73.29%
Glucocorticoid receptor binding + 0.8069 80.69%
Aromatase binding + 0.7102 71.02%
PPAR gamma + 0.8112 81.12%
Honey bee toxicity - 0.6070 60.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9787 97.87%

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 99.55% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.78% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.03% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.78% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.68% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.66% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.09% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.24% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.79% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.40% 94.73%
CHEMBL5028 O14672 ADAM10 87.38% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.87% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.77% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.17% 92.94%
CHEMBL1871 P10275 Androgen Receptor 85.85% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.11% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.93% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.53% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.33% 93.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.16% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 82.61% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.30% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.99% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.86% 97.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.00% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.56% 97.14%

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.
Gleditsia sinensis

Cross-Links

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PubChem 75111124
LOTUS LTS0092762
wikiData Q105351577