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10-[5-Acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-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 69d77747-e8a8-474e-8f8b-60621d97d8b6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-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)OC(=O)C)O)O)OC8C(C(C(CO8)OC(=O)C)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)OC(=O)C)O)O)OC8C(C(C(CO8)OC(=O)C)OC(=O)C)O)O
InChI InChI=1S/C52H80O19/c1-25-36(57)41(70-43-38(59)40(68-28(4)56)32(23-63-43)67-27(3)55)39(60)44(65-25)71-42-37(58)31(66-26(2)54)22-64-45(42)69-35-14-15-48(7)33(49(35,8)24-53)13-16-51(10)34(48)12-11-29-30-21-47(5,6)17-19-52(30,46(61)62)20-18-50(29,51)9/h11,25,30-45,53,57-60H,12-24H2,1-10H3,(H,61,62)
InChI Key CPJOOPOJUSLHJP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H80O19
Molecular Weight 1009.20 g/mol
Exact Mass 1008.52938032 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[5-Acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-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 + 0.8307 83.07%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8787 87.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7523 75.23%
OATP1B3 inhibitior - 0.4493 44.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5724 57.24%
BSEP inhibitior + 0.9478 94.78%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate + 0.5328 53.28%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8855 88.55%
CYP3A4 inhibition - 0.8846 88.46%
CYP2C9 inhibition - 0.8691 86.91%
CYP2C19 inhibition - 0.9211 92.11%
CYP2D6 inhibition - 0.9499 94.99%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition + 0.7250 72.50%
CYP inhibitory promiscuity - 0.9236 92.36%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5982 59.82%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.6155 61.55%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6496 64.96%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.5727 57.27%
Acute Oral Toxicity (c) III 0.7754 77.54%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.7366 73.66%
Thyroid receptor binding + 0.5531 55.31%
Glucocorticoid receptor binding + 0.7610 76.10%
Aromatase binding + 0.6770 67.70%
PPAR gamma + 0.8071 80.71%
Honey bee toxicity - 0.7096 70.96%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9689 96.89%

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 99.09% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.12% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.55% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.97% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.66% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.03% 95.56%
CHEMBL5028 O14672 ADAM10 84.70% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.05% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.04% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.89% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 83.36% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.69% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.65% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.57% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.86% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.71% 99.23%

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 74429248
LOTUS LTS0047196
wikiData Q104967601