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[6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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 24fcf19a-42f8-4260-90be-8106e413213f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O
InChI InChI=1S/C55H88O23/c1-24-34(59)37(62)41(66)47(73-24)77-44-30(22-70-25(2)57)75-45(43(68)39(44)64)72-21-29-36(61)38(63)42(67)48(74-29)78-49(69)55-17-15-50(3,4)19-27(55)26-9-10-32-51(5)13-12-33(76-46-40(65)35(60)28(58)20-71-46)52(6,23-56)31(51)11-14-54(32,8)53(26,7)16-18-55/h9,24,27-48,56,58-68H,10-23H2,1-8H3
InChI Key FQUGPJRIIWLKLR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H88O23
Molecular Weight 1117.30 g/mol
Exact Mass 1116.57163905 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.83
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 [6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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 + 0.7601 76.01%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8927 89.27%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8968 89.68%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.5388 53.88%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7600 76.00%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7599 75.99%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8640 86.40%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7839 78.39%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.6227 62.27%
Glucocorticoid receptor binding + 0.7790 77.90%
Aromatase binding + 0.6557 65.57%
PPAR gamma + 0.8411 84.11%
Honey bee toxicity - 0.6500 65.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9585 95.85%

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 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.80% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.48% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.75% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.73% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.39% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.21% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.84% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.58% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.27% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.89% 96.90%
CHEMBL2581 P07339 Cathepsin D 84.75% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.75% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 82.89% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 82.27% 92.50%
CHEMBL5028 O14672 ADAM10 82.19% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.14% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.86% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.49% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.64% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.18% 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.
Hedera rhombea

Cross-Links

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PubChem 162869287
LOTUS LTS0243809
wikiData Q104999886