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[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 6996c392-3f43-48d3-9f3a-eb8789ab1cfd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H96O26/c1-22-12-17-59(54(75)85-52-44(72)38(66)35(63)28(80-52)21-76-49-45(73)40(68)46(27(20-60)79-49)82-50-42(70)36(64)33(61)24(3)77-50)19-18-57(8)26(32(59)23(22)2)10-11-30-56(7)15-14-31(55(5,6)29(56)13-16-58(30,57)9)81-53-47(39(67)41(69)48(74)84-53)83-51-43(71)37(65)34(62)25(4)78-51/h10,22-25,27-53,60-74H,11-21H2,1-9H3
InChI Key GIWHJGMTOFXNEX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O26
Molecular Weight 1221.40 g/mol
Exact Mass 1220.61898316 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.34
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 + 0.7499 74.99%
Caco-2 - 0.8802 88.02%
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 + 0.8250 82.50%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8917 89.17%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate - 0.5651 56.51%
CYP3A4 substrate + 0.7375 73.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
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 + 0.7677 76.77%
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 - 0.8999 89.99%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7447 74.47%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9480 94.80%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7987 79.87%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.6117 61.17%
Glucocorticoid receptor binding + 0.7909 79.09%
Aromatase binding + 0.6806 68.06%
PPAR gamma + 0.8355 83.55%
Honey bee toxicity - 0.6255 62.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5005 50.05%
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 98.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.19% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 93.70% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.31% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.10% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.86% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.80% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.69% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.16% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.11% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL5028 O14672 ADAM10 81.89% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.87% 95.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.81% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.27% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162885387
LOTUS LTS0251538
wikiData Q105009254