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dimethyl (3S,7S,8R,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,21,27,30,45-hexaene-14,38-dicarboxylate

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 4ef1a45b-54bd-4ae9-b307-70003296c2f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name dimethyl (3S,7S,8R,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,21,27,30,45-hexaene-14,38-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H80O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15,29-31,40,42-43,65H,16-28,32-33H2,1-14H3/t40-,42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
InChI Key XFBWUXAHVUPJER-LNYRLPNQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H80O9
Molecular Weight 945.30 g/mol
Exact Mass 944.58023413 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 12.70
Atomic LogP (AlogP) 12.23
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (3S,7S,8R,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,21,27,30,45-hexaene-14,38-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.8405 84.05%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7839 78.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8552 85.52%
OATP1B3 inhibitior + 0.8906 89.06%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9925 99.25%
P-glycoprotein inhibitior + 0.7636 76.36%
P-glycoprotein substrate + 0.6591 65.91%
CYP3A4 substrate + 0.7345 73.45%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8805 88.05%
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 + 0.8094 80.94%
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 - 0.9906 99.06%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.6560 65.60%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7230 72.30%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6966 69.66%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5200 52.00%
Acute Oral Toxicity (c) III 0.3494 34.94%
Estrogen receptor binding + 0.7221 72.21%
Androgen receptor binding + 0.7782 77.82%
Thyroid receptor binding + 0.6496 64.96%
Glucocorticoid receptor binding + 0.7632 76.32%
Aromatase binding + 0.6669 66.69%
PPAR gamma + 0.7784 77.84%
Honey bee toxicity - 0.6503 65.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.48% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.84% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.54% 99.23%
CHEMBL4208 P20618 Proteasome component C5 92.47% 90.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 91.44% 95.52%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.80% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.85% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 89.27% 91.19%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.17% 82.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.44% 93.99%
CHEMBL1871 P10275 Androgen Receptor 84.14% 96.43%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.96% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.53% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.30% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.78% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.29% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.28% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.21% 94.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.07% 91.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.00% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.62% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.51% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.11% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.74% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.54% 97.25%

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.
There are no matching plants.

Cross-Links

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PubChem 163095180
LOTUS LTS0117237
wikiData Q105326915