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2-[2-[4,5-Dihydroxy-2-[[8-hydroxy-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]-6-(hydroxymethyl)oxan-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 74ac96ef-ef7a-466f-a029-188bdfdb4f41
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)-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-(hydroxymethyl)oxan-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(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)CO)O)C)C)C)CO)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(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)CO)O)C)C)C)CO)O)O)CO)O)O)O)O)O
InChI InChI=1S/C48H80O17/c1-22-31(53)34(56)37(59)40(60-22)64-39-36(58)33(55)26(20-50)62-42(39)65-38-35(57)32(54)25(19-49)61-41(38)63-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-51)29(52)18-47(23,46)8/h9,22,24-42,49-59H,10-21H2,1-8H3
InChI Key QUJVHPNUQWPHGN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O17
Molecular Weight 929.10 g/mol
Exact Mass 928.53955108 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 17
H-Bond Donor 11
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)-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-(hydroxymethyl)oxan-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 + 0.7084 70.84%
Caco-2 - 0.9056 90.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7529 75.29%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.5583 55.83%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate - 0.7831 78.31%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6511 65.11%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8654 86.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7606 76.06%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8427 84.27%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9189 91.89%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding - 0.5864 58.64%
Glucocorticoid receptor binding + 0.6458 64.58%
Aromatase binding + 0.6484 64.84%
PPAR gamma + 0.7772 77.72%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9174 91.74%

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 97.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.73% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.04% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 89.33% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.26% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.12% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.58% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.29% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.08% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.30% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 86.22% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.53% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.45% 95.50%

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 163038797
LOTUS LTS0144037
wikiData Q105228229