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2-[4,5-Dihydroxy-6-[5-hydroxy-2-[[14-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 c5bf3d6a-de21-43ac-83db-41059a953735
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[14-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C(C=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)O)C)C)C)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C(C=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)O)C)C)C)O)CO)O)O)O
InChI InChI=1S/C54H90O22/c1-23-32(60)35(63)38(66)45(69-23)74-41-29(20-56)72-47(40(68)37(41)65)75-42-33(61)24(2)70-48(43(42)76-46-39(67)36(64)34(62)28(19-55)71-46)73-31-10-11-50(5)30(51(31,6)21-57)9-12-53(8)44(50)27(59)17-25-26-18-49(3,4)13-15-54(26,22-58)16-14-52(25,53)7/h17,23-24,26-48,55-68H,9-16,18-22H2,1-8H3
InChI Key SFZQHRCCWJKHIW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H90O22
Molecular Weight 1091.30 g/mol
Exact Mass 1090.59237449 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.56
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-[5-hydroxy-2-[[14-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6624 66.24%
Caco-2 - 0.8896 88.96%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior - 0.4699 46.99%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7720 77.20%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate - 0.5596 55.96%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9574 95.74%
CYP2C9 inhibition - 0.8723 87.23%
CYP2C19 inhibition - 0.8879 88.79%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.8680 86.80%
CYP2C8 inhibition + 0.6761 67.61%
CYP inhibitory promiscuity - 0.9298 92.98%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6302 63.02%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.6831 68.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7872 78.72%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6894 68.94%
skin sensitisation - 0.8935 89.35%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity - 0.8346 83.46%
Acute Oral Toxicity (c) III 0.7395 73.95%
Estrogen receptor binding + 0.8153 81.53%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6948 69.48%
Aromatase binding + 0.6522 65.22%
PPAR gamma + 0.7982 79.82%
Honey bee toxicity - 0.6673 66.73%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9438 94.38%

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 96.78% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.24% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.27% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.14% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.43% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.74% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.48% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.44% 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.
Scrophularia ilwensis

Cross-Links

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PubChem 162883522
LOTUS LTS0260859
wikiData Q105252168