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10-[4,5-Dihydroxy-6-methoxycarbonyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 e5541c36-8b8e-4db1-8e93-13034bf57052
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-6-methoxycarbonyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-33(30(48)29(47)32(56-36)34(50)53-8)57-35-31(49)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)
InChI Key LVKXCIPLRWSMDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O14
Molecular Weight 809.00 g/mol
Exact Mass 808.46090684 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4,5-Dihydroxy-6-methoxycarbonyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.7879 78.79%
Caco-2 - 0.8867 88.67%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8732 87.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6866 68.66%
OATP1B3 inhibitior - 0.3464 34.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.4498 44.98%
P-glycoprotein inhibitior + 0.7675 76.75%
P-glycoprotein substrate - 0.8209 82.09%
CYP3A4 substrate + 0.7237 72.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.8521 85.21%
CYP2C9 inhibition - 0.8450 84.50%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.8595 85.95%
CYP2C8 inhibition + 0.7077 70.77%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6212 62.12%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.6201 62.01%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.8270 82.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3976 39.76%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.9322 93.22%
skin sensitisation - 0.9022 90.22%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.6782 67.82%
Acute Oral Toxicity (c) III 0.7153 71.53%
Estrogen receptor binding + 0.7541 75.41%
Androgen receptor binding + 0.7285 72.85%
Thyroid receptor binding - 0.6411 64.11%
Glucocorticoid receptor binding + 0.6954 69.54%
Aromatase binding + 0.6535 65.35%
PPAR gamma + 0.7531 75.31%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9583 95.83%

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 97.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.25% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.10% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.10% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.66% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.38% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.00% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.43% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.76% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.54% 92.50%
CHEMBL2581 P07339 Cathepsin D 82.34% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.28% 97.36%
CHEMBL5028 O14672 ADAM10 80.61% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.47% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.37% 96.77%

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.
Aralia armata

Cross-Links

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PubChem 162979097
LOTUS LTS0177111
wikiData Q105157900