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4-Hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

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 179ee3b4-17fe-4aff-8c52-ba8d3a13e861
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C52H82O23/c1-47(2)13-15-52(46(67)75-44-36(63)33(60)32(59)26(18-53)70-44)16-14-50(5)22(23(52)17-47)7-8-28-48(3)11-10-29(49(4,21-54)27(48)9-12-51(28,50)6)71-45-39(73-43-35(62)31(58)25(56)20-69-43)37(64)38(40(74-45)41(65)66)72-42-34(61)30(57)24(55)19-68-42/h7,23-40,42-45,53-64H,8-21H2,1-6H3,(H,65,66)
InChI Key HMUCSINUCAQOIH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O23
Molecular Weight 1075.20 g/mol
Exact Mass 1074.52468886 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.69
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8844 88.44%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8262 82.62%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8840 88.40%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate - 0.6436 64.36%
CYP3A4 substrate + 0.7307 73.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7381 73.81%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7437 74.37%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7946 79.46%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7615 76.15%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.8064 80.64%
Honey bee toxicity - 0.6935 69.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9585 95.85%

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 97.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.19% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.74% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.34% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.86% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.60% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.57% 95.17%
CHEMBL2581 P07339 Cathepsin D 84.51% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.58% 97.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.48% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.91% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.44% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.28% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.09% 91.07%
CHEMBL5028 O14672 ADAM10 82.02% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.20% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.18% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.03% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%

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.
Climacoptera turcomanica

Cross-Links

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PubChem 162954631
LOTUS LTS0190665
wikiData Q105030684