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10-[3-[4-[4-Acetyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 196d8ea6-359e-4570-b2a8-f68d491e8aed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[4-[4-acetyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(O8)CO)OC(=O)C)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(O8)CO)OC(=O)C)O)O
InChI InChI=1S/C48H76O17/c1-23-32(53)37(64-40-34(55)36(61-24(2)51)28(20-49)62-40)35(56)39(60-23)65-38-33(54)27(52)21-59-41(38)63-31-12-13-44(5)29(45(31,6)22-50)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49-50,52-56H,10-22H2,1-8H3,(H,57,58)
InChI Key SZEDYCKNZMGMCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O17
Molecular Weight 925.10 g/mol
Exact Mass 924.50825095 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4-[4-Acetyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 + 0.8427 84.27%
Caco-2 - 0.8830 88.30%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8733 87.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7823 78.23%
OATP1B3 inhibitior + 0.8381 83.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8911 89.11%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.9259 92.59%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.7067 70.67%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4689 46.89%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9063 90.63%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3637 36.37%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7244 72.44%
Acute Oral Toxicity (c) III 0.6742 67.42%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7331 73.31%
Thyroid receptor binding - 0.5423 54.23%
Glucocorticoid receptor binding + 0.7125 71.25%
Aromatase binding + 0.6840 68.40%
PPAR gamma + 0.7815 78.15%
Honey bee toxicity - 0.6919 69.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9692 96.92%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.76% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.69% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.27% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.16% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.00% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.74% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.56% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.71% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.03% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.77% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.07% 91.19%
CHEMBL5028 O14672 ADAM10 84.70% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.79% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.39% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.45% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.92% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.29% 93.00%

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.
Sapindus rarak

Cross-Links

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PubChem 74429249
LOTUS LTS0106977
wikiData Q105264074