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[5-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] 10-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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 e565f5a1-0bc8-426f-9138-3f2c0e7af768
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] 10-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C62H100O34/c1-57(2)14-15-62(56(81)90-53-41(76)38(73)48(49(80)89-53)93-95-52-43(78)46(27(67)22-84-52)92-96-55-40(75)37(72)35(70)28(18-63)86-55)24(16-57)23-8-9-31-59(5)12-11-33(58(3,4)30(59)10-13-60(31,6)61(23,7)17-32(62)68)87-54-44(79)47(36(71)29(19-64)85-54)88-50-42(77)45(26(66)21-82-50)91-94-51-39(74)34(69)25(65)20-83-51/h8,24-55,63-80H,9-22H2,1-7H3
InChI Key MOAZHPQQZCXZHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100O34
Molecular Weight 1389.40 g/mol
Exact Mass 1388.6096002 g/mol
Topological Polar Surface Area (TPSA) 520.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -5.75
H-Bond Acceptor 34
H-Bond Donor 18
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]peroxy-3,4,6-trihydroxyoxan-2-yl] 10-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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 + 0.8039 80.39%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8098 80.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3994 39.94%
OATP1B3 inhibitior - 0.3428 34.28%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8564 85.64%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.5093 50.93%
CYP3A4 substrate + 0.7474 74.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition - 0.9043 90.43%
CYP2C9 inhibition - 0.8513 85.13%
CYP2C19 inhibition - 0.8632 86.32%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.8457 84.57%
CYP2C8 inhibition + 0.7482 74.82%
CYP inhibitory promiscuity - 0.9661 96.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5981 59.81%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.6564 65.64%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7700 77.00%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9263 92.63%
Acute Oral Toxicity (c) III 0.7036 70.36%
Estrogen receptor binding + 0.7479 74.79%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.6489 64.89%
Glucocorticoid receptor binding + 0.7713 77.13%
Aromatase binding + 0.6636 66.36%
PPAR gamma + 0.8102 81.02%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9576 95.76%

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 98.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.03% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.83% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.80% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.65% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.83% 96.21%
CHEMBL2581 P07339 Cathepsin D 86.91% 98.95%
CHEMBL5028 O14672 ADAM10 85.87% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.57% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.57% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.43% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.03% 94.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.00% 89.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.78% 89.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.01% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.57% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.28% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.85% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.85% 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 triacanthos

Cross-Links

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PubChem 162959383
LOTUS LTS0234782
wikiData Q105168729