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10-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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 1201285e-8b78-4580-a555-479c18ffda47
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)CO)O)O)O)O)O
InChI InChI=1S/C48H78O17/c1-22-30(51)33(54)35(56)39(60-22)65-38-34(55)31(52)25(20-49)62-41(38)64-37-32(53)26(21-50)61-40(36(37)57)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)
InChI Key SIMVZGTZLAQXMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O17
Molecular Weight 927.10 g/mol
Exact Mass 926.52390102 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-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 + 0.7499 74.99%
Caco-2 - 0.8873 88.73%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 0.8800 88.00%
OATP1B1 inhibitior - 0.3328 33.28%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.6773 67.73%
P-glycoprotein inhibitior + 0.7503 75.03%
P-glycoprotein substrate - 0.8150 81.50%
CYP3A4 substrate + 0.7125 71.25%
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 + 0.6686 66.86%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.9270 92.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6916 69.16%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9447 94.47%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8665 86.65%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.7273 72.73%
Thyroid receptor binding - 0.5929 59.29%
Glucocorticoid receptor binding + 0.6772 67.72%
Aromatase binding + 0.6623 66.23%
PPAR gamma + 0.7752 77.52%
Honey bee toxicity - 0.7146 71.46%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6105 61.05%
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 97.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.87% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.50% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.82% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.44% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.51% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.27% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.43% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.40% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.53% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.77% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 82.05% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.34% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.31% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%

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.
Phytolacca dodecandra

Cross-Links

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PubChem 162963962
LOTUS LTS0125578
wikiData Q105253860