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trimethyl (2S,7R,10S,11R,13R,16S,19R,20R,27R,28S,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59R,62S,67S)-46-hydroxy-7,10,13,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-13,35,56-tricarboxylate

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 9b770569-75bc-424e-b480-7f4db4549361
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name trimethyl (2S,7R,10S,11R,13R,16S,19R,20R,27R,28S,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59R,62S,67S)-46-hydroxy-7,10,13,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-13,35,56-tricarboxylate
SMILES (Canonical) CC1=C2CCC3C(C2=CC4=C1OC5C(O4)C6=C(C7=C(C=C6C8(C5C9(CCC1(CCC(CC1C9(CC8)C)(C)C(=O)OC)C)C)C)OC1(C(=O)C=C2C(=CC=C4C2(CCC2(C4(CCC4(C2CC(CC4)(C)C(=O)OC)C)C)C)C)C1(O7)C)O)C)(CCC1(C3(CCC2(C1CC(CC2)(C)C(=O)OC)C)C)C)C
SMILES (Isomeric) CC1=C2CC[C@H]3[C@](C2=CC4=C1O[C@H]5[C@@H](O4)C6=C(C7=C(C=C6[C@]8([C@@H]5[C@]9(CC[C@]1(CC[C@@](C[C@H]1[C@@]9(CC8)C)(C)C(=O)OC)C)C)C)O[C@@]1(C(=O)C=C2C(=CC=C4[C@]2(CC[C@@]2([C@@]4(CC[C@]4([C@H]2C[C@](CC4)(C)C(=O)OC)C)C)C)C)[C@@]1(O7)C)O)C)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)OC)C)C)C)C
InChI InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-69-68(99-57)65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(69)82)101-90(95)64(91)46-55-53(89(90,18)102-67)23-25-60-81(55,10)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62+,63+,68-,69-,70+,74+,75-,76+,77+,78+,79+,80-,81-,82-,83+,84+,85-,86-,87-,88+,89-,90+/m0/s1
InChI Key JLPOAWQKWHTKBN-IRIJVVLGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C90H122O12
Molecular Weight 1395.90 g/mol
Exact Mass 1394.89362932 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 21.20
Atomic LogP (AlogP) 19.25
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of trimethyl (2S,7R,10S,11R,13R,16S,19R,20R,27R,28S,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59R,62S,67S)-46-hydroxy-7,10,13,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-13,35,56-tricarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9777 97.77%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7839 78.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.8920 89.20%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.7416 74.16%
CYP3A4 substrate + 0.7549 75.49%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.7876 78.76%
CYP2C9 inhibition - 0.8949 89.49%
CYP2C19 inhibition - 0.8079 80.79%
CYP2D6 inhibition - 0.9201 92.01%
CYP1A2 inhibition + 0.5351 53.51%
CYP2C8 inhibition + 0.8671 86.71%
CYP inhibitory promiscuity - 0.8845 88.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.6891 68.91%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7164 71.64%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5830 58.30%
skin sensitisation - 0.8406 84.06%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7864 78.64%
Acute Oral Toxicity (c) III 0.3494 34.94%
Estrogen receptor binding - 0.5958 59.58%
Androgen receptor binding + 0.7781 77.81%
Thyroid receptor binding + 0.7508 75.08%
Glucocorticoid receptor binding + 0.8205 82.05%
Aromatase binding + 0.7648 76.48%
PPAR gamma + 0.8086 80.86%
Honey bee toxicity - 0.6464 64.64%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.11% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.48% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.34% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.16% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.87% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.54% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 91.35% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.91% 97.09%
CHEMBL2535 P11166 Glucose transporter 89.71% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.95% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.39% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.06% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.63% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.80% 85.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.67% 94.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.58% 92.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.10% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.99% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.89% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.82% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.77% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.23% 97.25%
CHEMBL4208 P20618 Proteasome component C5 83.22% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.02% 94.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.30% 95.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.97% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.34% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.18% 97.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.80% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.73% 89.67%
CHEMBL5028 O14672 ADAM10 80.49% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.14% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163104573
LOTUS LTS0088473
wikiData Q105130984