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3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-4,8a-dicarboxylic 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 0082f635-2029-4785-a7ae-bd0539ba9335
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-4,8a-dicarboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)C)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)C)C)C(=O)O)C
InChI InChI=1S/C48H78O20/c1-43(2)13-15-48(42(61)62)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(59)60)27(44)9-12-46(26,45)5)67-40-36(58)37(31(53)24(19-50)65-40)68-39-35(57)33(55)30(52)25(66-39)20-63-38-34(56)32(54)29(51)23(18-49)64-38/h21-40,49-58H,7-20H2,1-6H3,(H,59,60)(H,61,62)
InChI Key QFFJPXLWNYOSBP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O20
Molecular Weight 975.10 g/mol
Exact Mass 974.50864487 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-4,8a-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5969 59.69%
Caco-2 - 0.8844 88.44%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8495 84.95%
OATP2B1 inhibitior - 0.8776 87.76%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.8284 82.84%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6118 61.18%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate - 0.6943 69.43%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.9105 91.05%
CYP2C9 inhibition - 0.8913 89.13%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9667 96.67%
CYP1A2 inhibition - 0.9032 90.32%
CYP2C8 inhibition + 0.6348 63.48%
CYP inhibitory promiscuity - 0.9801 98.01%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6964 69.64%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7636 76.36%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7761 77.61%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7598 75.98%
skin sensitisation - 0.9412 94.12%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7253 72.53%
Acute Oral Toxicity (c) III 0.6057 60.57%
Estrogen receptor binding + 0.8198 81.98%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding - 0.5947 59.47%
Glucocorticoid receptor binding + 0.6809 68.09%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.7761 77.61%
Honey bee toxicity - 0.6555 65.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9096 90.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.03% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.45% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.93% 96.61%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.54% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.32% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.63% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.13% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 87.11% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.73% 95.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.33% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 84.92% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 84.66% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.81% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.70% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.88% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.81% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.54% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.42% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 80.13% 91.19%
CHEMBL5028 O14672 ADAM10 80.03% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.02% 97.86%

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.
Medicago sativa

Cross-Links

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PubChem 162898108
LOTUS LTS0081581
wikiData Q105219517