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(5E,7S)-7-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S,2S)-2-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienoyl]-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one

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 59381414-ed4a-4f2a-870b-4ea428d3ad2d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5E,7S)-7-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S,2S)-2-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienoyl]-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H66O12/c1-22(2)13-17-30(43)24(5)16-20-33(45)42(10)21-11-12-29(42)26(7)31(44)18-15-25(6)32(19-14-23(3)4)53-40-38(50)36(48)39(28(9)52-40)54-41-37(49)35(47)34(46)27(8)51-41/h13-16,27-30,32,34-41,43,46-50H,7,11-12,17-21H2,1-6,8-10H3/b24-16+,25-15+/t27-,28+,29-,30+,32-,34-,35+,36+,37+,38+,39-,40-,41-,42-/m0/s1
InChI Key HEWSGOMXOQCVEP-ADFKDEPFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O12
Molecular Weight 763.00 g/mol
Exact Mass 762.45542754 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5E,7S)-7-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S,2S)-2-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dienoyl]-2-methylcyclopentyl]-6,10-dimethylundeca-1,5,9-trien-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6786 67.86%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7771 77.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.8094 80.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9399 93.99%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate - 0.5459 54.59%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8741 87.41%
CYP3A4 inhibition - 0.6539 65.39%
CYP2C9 inhibition - 0.8422 84.22%
CYP2C19 inhibition - 0.8425 84.25%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9085 90.85%
CYP2C8 inhibition + 0.5434 54.34%
CYP inhibitory promiscuity - 0.9352 93.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6713 67.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9118 91.18%
Skin irritation + 0.5197 51.97%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5008 50.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6417 64.17%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5851 58.51%
skin sensitisation - 0.8109 81.09%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6149 61.49%
Acute Oral Toxicity (c) I 0.3733 37.33%
Estrogen receptor binding + 0.8244 82.44%
Androgen receptor binding + 0.6329 63.29%
Thyroid receptor binding + 0.5135 51.35%
Glucocorticoid receptor binding + 0.7379 73.79%
Aromatase binding + 0.6488 64.88%
PPAR gamma + 0.7504 75.04%
Honey bee toxicity - 0.6348 63.48%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9892 98.92%

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 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.95% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.78% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL2581 P07339 Cathepsin D 89.42% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.24% 89.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.62% 97.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.41% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.83% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.60% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.56% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.33% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.96% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.60% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.00% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.56% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.17% 85.14%

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 163186405
LOTUS LTS0231093
wikiData Q105027093