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2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyl-2-oxanyl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-tetrol

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 9d5d06e6-f552-4606-a2f3-545fc42ab31a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxymethyl]oxane-3,4,5-triol;6-methyloxane-2,3,4,5-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H72O13.C6H12O5/c1-21-10-13-43(20-54-38-35(51)33(49)32(48)27(56-38)18-53-37-34(50)31(47)23(3)26(17-44)55-37)15-14-41(6)24(30(43)22(21)2)8-9-29-39(4)16-25(46)36(52)40(5,19-45)28(39)11-12-42(29,41)7;1-2-3(7)4(8)5(9)6(10)11-2/h8,21-23,25-38,44-52H,9-20H2,1-7H3;2-10H,1H3
InChI Key HSUFEFRKAGBMSQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H84O18
Molecular Weight 961.20 g/mol
Exact Mass 960.56576583 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.33
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 8

Synonyms

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2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyl-2-oxanyl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-tetrol
2-[[9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[6-(hydroxymethyl)-5-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-te

2D Structure

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2D Structure of 2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyl-2-oxanyl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6473 64.73%
Caco-2 - 0.8831 88.31%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7385 73.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8673 86.73%
OATP1B3 inhibitior - 0.2663 26.63%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5891 58.91%
P-glycoprotein inhibitior + 0.7374 73.74%
P-glycoprotein substrate + 0.5284 52.84%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9379 93.79%
CYP2C9 inhibition - 0.9272 92.72%
CYP2C19 inhibition - 0.9131 91.31%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.7336 73.36%
CYP inhibitory promiscuity - 0.9640 96.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6241 62.41%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9144 91.44%
Skin irritation - 0.6143 61.43%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis - 0.7977 79.77%
Human Ether-a-go-go-Related Gene inhibition + 0.8330 83.30%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9049 90.49%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.4561 45.61%
Acute Oral Toxicity (c) III 0.6207 62.07%
Estrogen receptor binding + 0.7254 72.54%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding - 0.5906 59.06%
Glucocorticoid receptor binding + 0.5997 59.97%
Aromatase binding + 0.6414 64.14%
PPAR gamma + 0.7357 73.57%
Honey bee toxicity - 0.7643 76.43%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.8908 89.08%

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 98.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.13% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.64% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.10% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.43% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.74% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.60% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.58% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.36% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.68% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.09% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.19% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.93% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%

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 53399209
NPASS NPC209166