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2,2,6a,6b,9,9,12a-Heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 7fd50d44-51c7-4f16-8f8c-9f904dc77ad1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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)COC7C(C(C(C(O7)CO)O)O)O)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)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)55-35-33(49)31(47)29(45)24(54-35)20-52-34-32(48)30(46)28(44)23(19-43)53-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)
InChI Key XZKIWMBXEHXZKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Exact Mass 780.46599222 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.88
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,2,6a,6b,9,9,12a-Heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 + 0.7499 74.99%
Caco-2 - 0.8830 88.30%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 0.8741 87.41%
OATP1B1 inhibitior + 0.7012 70.12%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.6972 69.72%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate - 0.8704 87.04%
CYP3A4 substrate + 0.7015 70.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.6128 61.28%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.9070 90.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6804 68.04%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9197 91.97%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6817 68.17%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7216 72.16%
Androgen receptor binding + 0.7123 71.23%
Thyroid receptor binding - 0.6439 64.39%
Glucocorticoid receptor binding + 0.6239 62.39%
Aromatase binding + 0.6681 66.81%
PPAR gamma + 0.7272 72.72%
Honey bee toxicity - 0.7666 76.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6405 64.05%
Fish aquatic toxicity + 0.9603 96.03%

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 96.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.98% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.56% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.67% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 87.48% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 87.47% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.35% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.89% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.86% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.80% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.87% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.59% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.05% 95.89%
CHEMBL5028 O14672 ADAM10 80.71% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.33% 97.36%

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 elata

Cross-Links

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PubChem 85165815
LOTUS LTS0185213
wikiData Q105344993