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dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,31S,32R,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23-oxo-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),4,6,21,27,29,45-heptaene-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 1206f98b-d917-47d3-a748-8e28adfc08b0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,31S,32R,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23-oxo-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),4,6,21,27,29,45-heptaene-14,38-dicarboxylate
SMILES (Canonical) CC1=C2C=CC3C(C2=CC4=C1OC5(C(=O)C=C6C(=CC=C7C6(CCC8(C7(CCC9(C8CC(CC9)(C)C(=O)OC)C)C)C)C)C5(O4)C)O)(CCC1(C3(CCC2(C1CC(CC2)(C)C(=O)OC)C)C)C)C
SMILES (Isomeric) CC1=C2C=C[C@@H]3[C@](C2=CC4=C1O[C@@]5(C(=O)C=C6C(=CC=C7[C@]6(CC[C@@]8([C@@]7(CC[C@@]9([C@H]8C[C@](CC9)(C)C(=O)OC)C)C)C)C)[C@@]5(O4)C)O)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)OC)C)C)C)C
InChI InChI=1S/C60H80O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-60(64)45(61)32-39-37(59(60,12)67-40)16-18-42-54(39,7)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-18,31-32,41,43-44,64H,19-30,33-34H2,1-14H3/t41-,43-,44-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
InChI Key DFXGYRQMKFUSAK-IYHBLLMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H80O8
Molecular Weight 929.30 g/mol
Exact Mass 928.58531951 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 13.50
Atomic LogP (AlogP) 12.67
H-Bond Acceptor 8
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,8S,11S,14R,16R,17S,20R,24S,31S,32R,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23-oxo-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),4,6,21,27,29,45-heptaene-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 - 0.8403 84.03%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7839 78.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.8906 89.06%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.7661 76.61%
P-glycoprotein substrate + 0.7088 70.88%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8684 86.84%
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 + 0.8008 80.08%
CYP inhibitory promiscuity - 0.8845 88.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.6560 65.60%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7438 74.38%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6723 67.23%
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 - 0.5648 56.48%
Acute Oral Toxicity (c) III 0.3494 34.94%
Estrogen receptor binding + 0.7390 73.90%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.6553 65.53%
Glucocorticoid receptor binding + 0.7636 76.36%
Aromatase binding + 0.6536 65.36%
PPAR gamma + 0.7843 78.43%
Honey bee toxicity - 0.6894 68.94%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.05% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.06% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.07% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.95% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.10% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.98% 91.07%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.81% 82.38%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.06% 94.78%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.89% 96.38%
CHEMBL4208 P20618 Proteasome component C5 85.84% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.37% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.17% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.02% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.17% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.77% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.48% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.99% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.62% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.61% 96.95%

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 162883462
LOTUS LTS0105878
wikiData Q104978374