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6-[(8a-Carboxy-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-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-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 4ce04f18-e796-4818-9804-1653dc82277c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(8a-carboxy-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-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)OC8C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)OC8C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C47H74O17/c1-21-28(49)30(51)35(63-38-32(53)29(50)24(20-48)60-38)40(59-21)62-34-31(52)33(54)39(64-36(34)37(55)56)61-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10-20H2,1-8H3,(H,55,56)(H,57,58)
InChI Key XJVWVOQQFJWODP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O17
Molecular Weight 911.10 g/mol
Exact Mass 910.49260089 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 15
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-[(8a-Carboxy-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-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-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 + 0.8675 86.75%
Caco-2 - 0.8884 88.84%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8985 89.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3246 32.46%
OATP1B3 inhibitior - 0.2392 23.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5718 57.18%
BSEP inhibitior + 0.8216 82.16%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate - 0.7854 78.54%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8177 81.77%
CYP2C9 inhibition - 0.7946 79.46%
CYP2C19 inhibition - 0.9242 92.42%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.8730 87.30%
CYP2C8 inhibition + 0.6893 68.93%
CYP inhibitory promiscuity - 0.8858 88.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4997 49.97%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9065 90.65%
Skin irritation + 0.5127 51.27%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9572 95.72%
skin sensitisation - 0.9144 91.44%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8871 88.71%
Acute Oral Toxicity (c) III 0.7207 72.07%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.7283 72.83%
Thyroid receptor binding - 0.5701 57.01%
Glucocorticoid receptor binding + 0.7279 72.79%
Aromatase binding + 0.6610 66.10%
PPAR gamma + 0.8032 80.32%
Honey bee toxicity - 0.6946 69.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.9835 98.35%

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 97.37% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.50% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.58% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.48% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.11% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.69% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.68% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.01% 90.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.15% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.98% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.30% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.22% 94.45%

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.
Anemone narcissiflora

Cross-Links

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PubChem 162901517
LOTUS LTS0148983
wikiData Q105329254