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4-Hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 6f629275-119e-4cc4-a5f9-1a2e0e843331
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
InChI InChI=1S/C48H78O21/c1-43(2)14-20-19-8-9-24-45(5)12-11-26(44(3,4)23(45)10-13-46(24,6)47(19,7)15-25(52)48(20,18-51)38(61)37(43)60)66-42-35(68-41-32(58)30(56)28(54)22(17-50)65-41)33(59)34(36(69-42)39(62)63)67-40-31(57)29(55)27(53)21(16-49)64-40/h8,20-38,40-42,49-61H,9-18H2,1-7H3,(H,62,63)
InChI Key FUUDCFDARHXUDV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O21
Molecular Weight 991.10 g/mol
Exact Mass 990.50355949 g/mol
Topological Polar Surface Area (TPSA) 356.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.38
H-Bond Acceptor 20
H-Bond Donor 14
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 + 0.7891 78.91%
Caco-2 - 0.8965 89.65%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7762 77.62%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7161 71.61%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate - 0.7590 75.90%
CYP3A4 substrate + 0.7266 72.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7114 71.14%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8224 82.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7098 70.98%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8848 88.48%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7246 72.46%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7941 79.41%
Androgen receptor binding + 0.7511 75.11%
Thyroid receptor binding - 0.5694 56.94%
Glucocorticoid receptor binding + 0.6934 69.34%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.7838 78.38%
Honey bee toxicity - 0.7043 70.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9411 94.11%

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 96.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.34% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.98% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.49% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.33% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.15% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.13% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.94% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.98% 90.17%
CHEMBL2581 P07339 Cathepsin D 81.92% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 81.19% 92.50%
CHEMBL5028 O14672 ADAM10 81.05% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.04% 100.00%

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.
Careya arborea

Cross-Links

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PubChem 163080234
LOTUS LTS0134392
wikiData Q105002027