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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] 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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 b7ef7f90-ae5c-4fba-add4-10479c412451
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] 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H96O26/c1-23-32(61)35(64)41(70)49(77-23)82-45-27(21-60)79-48(44(73)39(45)68)76-22-28-34(63)37(66)43(72)51(80-28)85-53(75)59-18-16-54(3,4)20-26(59)25-10-11-30-56(7)14-13-31(55(5,6)29(56)12-15-58(30,9)57(25,8)17-19-59)81-52-46(38(67)40(69)47(74)84-52)83-50-42(71)36(65)33(62)24(2)78-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3
InChI Key YBIKYQBURRLRBM-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 -1.30
Atomic LogP (AlogP) -2.20
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] 2,2,6a,6b,9,9,12a-heptamethyl-10-[4,5,6-trihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-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 + 0.7499 74.99%
Caco-2 - 0.8778 87.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8255 82.55%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8671 86.71%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate - 0.6838 68.38%
CYP3A4 substrate + 0.7324 73.24%
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 + 0.7301 73.01%
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 - 0.8994 89.94%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7457 74.57%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8822 88.22%
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 - 0.9411 94.11%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7749 77.49%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding + 0.6044 60.44%
Glucocorticoid receptor binding + 0.7822 78.22%
Aromatase binding + 0.6802 68.02%
PPAR gamma + 0.8261 82.61%
Honey bee toxicity - 0.6463 64.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5205 52.05%
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 98.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.86% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.21% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.08% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.06% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.70% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.66% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.95% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.02% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.28% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.75% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.55% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 84.46% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.95% 95.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.27% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.97% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.39% 99.17%

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 163010130
LOTUS LTS0236099
wikiData Q105345857