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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] 10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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 92d364a3-42d0-4547-aa19-4d66f3ecfb91
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
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] 10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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(=C)CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)O)O)C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)O)O)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C47H74O19/c1-20-9-12-47(14-13-45(5)22(23(47)15-20)7-8-28-43(3)16-24(50)38(59)44(4,19-49)27(43)10-11-46(28,45)6)42(60)66-41-35(57)32(54)30(52)26(64-41)18-61-39-36(58)33(55)37(25(17-48)63-39)65-40-34(56)31(53)29(51)21(2)62-40/h7,21,23-41,48-59H,1,8-19H2,2-6H3
InChI Key YXTKNMNZABXVJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Exact Mass 942.48243013 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.36
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 9

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] 10,11-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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 + 0.7135 71.35%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7934 79.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8752 87.52%
OATP1B3 inhibitior - 0.3786 37.86%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.8726 87.26%
P-glycoprotein inhibitior + 0.7368 73.68%
P-glycoprotein substrate + 0.5402 54.02%
CYP3A4 substrate + 0.7257 72.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8913 89.13%
CYP2C9 inhibition - 0.9110 91.10%
CYP2C19 inhibition - 0.8993 89.93%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8888 88.88%
CYP2C8 inhibition + 0.7449 74.49%
CYP inhibitory promiscuity - 0.9715 97.15%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6497 64.97%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.5327 53.27%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.8570 85.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7727 77.27%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7481 74.81%
Acute Oral Toxicity (c) III 0.7014 70.14%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.7523 75.23%
Thyroid receptor binding - 0.5058 50.58%
Glucocorticoid receptor binding + 0.6888 68.88%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.8027 80.27%
Honey bee toxicity - 0.6794 67.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9590 95.90%

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 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.35% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.88% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.47% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.38% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.82% 95.50%
CHEMBL233 P35372 Mu opioid receptor 85.99% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.67% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.30% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL5028 O14672 ADAM10 83.39% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.03% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.51% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.26% 96.90%
CHEMBL237 P41145 Kappa opioid receptor 80.67% 98.10%

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.
Akebia quinata
Akebia trifoliata

Cross-Links

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PubChem 163047170
LOTUS LTS0031868
wikiData Q105368141