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dimethyl (3S,7R,8R,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-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 ade71d6f-d5da-41bc-8367-a08155eb3e8b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name dimethyl (3S,7R,8R,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H82O8/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)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-17,31-32,41-44,64H,18-30,33-34H2,1-14H3/t41-,42+,43-,44-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
InChI Key OEKIAWROEMQRJQ-HMWOGUCJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H82O8
Molecular Weight 931.30 g/mol
Exact Mass 930.60096957 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 13.80
Atomic LogP (AlogP) 12.75
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,7R,8R,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,43,45-hexaene-14,35-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 - 0.8424 84.24%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7839 78.39%
OATP2B1 inhibitior - 0.8671 86.71%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.8906 89.06%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9935 99.35%
P-glycoprotein inhibitior + 0.7624 76.24%
P-glycoprotein substrate + 0.6481 64.81%
CYP3A4 substrate + 0.7296 72.96%
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 + 0.7679 76.79%
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 - 0.9014 90.14%
Skin irritation - 0.6560 65.60%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6810 68.10%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6385 63.85%
Acute Oral Toxicity (c) III 0.3494 34.94%
Estrogen receptor binding + 0.7160 71.60%
Androgen receptor binding + 0.7769 77.69%
Thyroid receptor binding + 0.6599 65.99%
Glucocorticoid receptor binding + 0.7797 77.97%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.7889 78.89%
Honey bee toxicity - 0.6789 67.89%
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 99.55% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.98% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.21% 99.23%
CHEMBL4208 P20618 Proteasome component C5 92.16% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.02% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.29% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.96% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.65% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.60% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.00% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.46% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.97% 94.00%
CHEMBL1871 P10275 Androgen Receptor 82.90% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.38% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 82.01% 91.19%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.84% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.83% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.70% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.58% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.58% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.33% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.57% 80.00%
CHEMBL1914 P06276 Butyrylcholinesterase 80.11% 95.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162997492
LOTUS LTS0120144
wikiData Q105190334