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6-[(9-Acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 ed72a657-541f-4533-82d1-5e0a663dfdbd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)C)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C50H80O18/c1-22-31(53)33(55)37(59)42(62-22)67-39-34(56)32(54)26(21-51)64-43(39)68-40-36(58)35(57)38(41(60)61)66-44(40)65-29-14-15-48(8)27(46(29,5)6)13-16-50(10)28(48)12-11-24-25-19-45(3,4)20-30(63-23(2)52)47(25,7)17-18-49(24,50)9/h11,22,25-40,42-44,51,53-59H,12-21H2,1-10H3,(H,60,61)
InChI Key UKPFVFBHAGBCKA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80O18
Molecular Weight 969.20 g/mol
Exact Mass 968.53446570 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(9-Acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 + 0.7941 79.41%
Caco-2 - 0.8960 89.60%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8948 89.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6970 69.70%
OATP1B3 inhibitior - 0.5056 50.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6474 64.74%
BSEP inhibitior + 0.7630 76.30%
P-glycoprotein inhibitior + 0.7536 75.36%
P-glycoprotein substrate - 0.7349 73.49%
CYP3A4 substrate + 0.7207 72.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.8459 84.59%
CYP2C9 inhibition - 0.8380 83.80%
CYP2C19 inhibition - 0.9220 92.20%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8499 84.99%
CYP2C8 inhibition + 0.7418 74.18%
CYP inhibitory promiscuity - 0.9381 93.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6298 62.98%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.5723 57.23%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7368 73.68%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.9322 93.22%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.9099 90.99%
Acute Oral Toxicity (c) III 0.7628 76.28%
Estrogen receptor binding + 0.7957 79.57%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding - 0.5419 54.19%
Glucocorticoid receptor binding + 0.7350 73.50%
Aromatase binding + 0.6490 64.90%
PPAR gamma + 0.8061 80.61%
Honey bee toxicity - 0.6532 65.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9778 97.78%

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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.10% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.03% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.49% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.48% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.63% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.00% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.95% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.76% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.07% 94.45%
CHEMBL5028 O14672 ADAM10 82.91% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.54% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 82.29% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.57% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.24% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.59% 95.50%

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.
Sorbus cuspidata

Cross-Links

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PubChem 85238306
LOTUS LTS0156050
wikiData Q105274769