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2-[2-[4,5-Dihydroxy-2-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-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]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(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 23d0450f-06b5-4773-872c-195148d1b853
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[4,5-dihydroxy-2-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-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]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(C=C7C6(CC(C8(C7CC(CC8)(C)C)CO)O)C)OC)C)C)C)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(C=C7C6(CC(C8(C7CC(CC8)(C)C)CO)O)C)OC)C)C)C)O)O)CO)O)O)O)O)O
InChI InChI=1S/C49H82O17/c1-22-31(53)34(56)37(59)41(61-22)65-39-36(58)33(55)27(20-50)63-43(39)66-38-35(57)32(54)23(2)62-42(38)64-30-12-13-46(7)28(45(30,5)6)11-14-47(8)40(46)26(60-10)17-24-25-18-44(3,4)15-16-49(25,21-51)29(52)19-48(24,47)9/h17,22-23,25-43,50-59H,11-16,18-21H2,1-10H3
InChI Key HCYLTRZKHWGEIZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H82O17
Molecular Weight 943.20 g/mol
Exact Mass 942.55520114 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 17
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 2-[2-[4,5-Dihydroxy-2-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-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]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(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 + 0.6944 69.44%
Caco-2 - 0.8994 89.94%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7695 76.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7608 76.08%
OATP1B3 inhibitior - 0.3159 31.59%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.4751 47.51%
P-glycoprotein inhibitior + 0.7528 75.28%
P-glycoprotein substrate - 0.6890 68.90%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9419 94.19%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.6043 60.43%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6205 62.05%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.6726 67.26%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.8154 81.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7766 77.66%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7453 74.53%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9108 91.08%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7908 79.08%
Androgen receptor binding + 0.7299 72.99%
Thyroid receptor binding - 0.5453 54.53%
Glucocorticoid receptor binding + 0.6780 67.80%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.7775 77.75%
Honey bee toxicity - 0.6153 61.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8511 85.11%

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 97.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.07% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.39% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.74% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.73% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.07% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.77% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.59% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 82.71% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.10% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.91% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.29% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.28% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.22% 96.61%

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.
Bupleurum rotundifolium

Cross-Links

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PubChem 162912027
LOTUS LTS0237025
wikiData Q105026202