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6-[[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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 3f508020-f49b-4208-bc91-25de5d37fb91
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)CO)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)CO)C
InChI InChI=1S/C42H68O13/c1-37(2)14-16-42(20-44)17-15-40(6)21(22(42)18-37)8-9-25-39(5)12-11-26(38(3,4)24(39)10-13-41(25,40)7)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)23(19-43)52-35/h8,22-33,35-36,43-49H,9-20H2,1-7H3,(H,50,51)
InChI Key QRFFMEOOMUCBHH-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 4.60
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 6-[[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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 + 0.7499 74.99%
Caco-2 - 0.8906 89.06%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7625 76.25%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior - 0.5118 51.18%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate - 0.8579 85.79%
CYP3A4 substrate + 0.7156 71.56%
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 + 0.6961 69.61%
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 - 0.9136 91.36%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6956 69.56%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9697 96.97%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8721 87.21%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7311 73.11%
Androgen receptor binding + 0.7228 72.28%
Thyroid receptor binding - 0.6611 66.11%
Glucocorticoid receptor binding + 0.6230 62.30%
Aromatase binding + 0.6540 65.40%
PPAR gamma + 0.7281 72.81%
Honey bee toxicity - 0.7080 70.80%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
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 95.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.01% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL2581 P07339 Cathepsin D 86.50% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 84.78% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.47% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.36% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.33% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.28% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.91% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.69% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.43% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.33% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.81% 96.21%
CHEMBL221 P23219 Cyclooxygenase-1 80.48% 90.17%

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.
Polyscias fruticosa

Cross-Links

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PubChem 85111885
LOTUS LTS0215744
wikiData Q105226269