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(2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

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 35409a98-df14-4dfa-9107-741479b740e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O7/c1-7-9-10-28-20-22-34(41-31(28)17-13-25(4)23-32(36)37)21-19-27(6)30(40-34)16-12-24(3)11-15-29(35)26(5)14-18-33(38)39-8-2/h11-15,17-18,23,26-31,35H,7-10,16,19-22H2,1-6H3,(H,36,37)/b15-11+,17-13+,18-14+,24-12+,25-23+/t26-,27-,28-,29-,30+,31-,34-/m0/s1
InChI Key IBYCKKJIMJZOTD-FYJAVDSYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O7
Molecular Weight 572.80 g/mol
Exact Mass 572.37130399 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E)-5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-10-ethoxy-6-hydroxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9190 91.90%
Caco-2 - 0.7718 77.18%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8444 84.44%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.8253 82.53%
P-glycoprotein substrate + 0.5589 55.89%
CYP3A4 substrate + 0.7160 71.60%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.9011 90.11%
CYP3A4 inhibition + 0.5459 54.59%
CYP2C9 inhibition - 0.8664 86.64%
CYP2C19 inhibition - 0.8514 85.14%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.8020 80.20%
CYP2C8 inhibition + 0.6559 65.59%
CYP inhibitory promiscuity - 0.7309 73.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6764 67.64%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9372 93.72%
Skin irritation - 0.7372 73.72%
Skin corrosion - 0.9679 96.79%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5524 55.24%
skin sensitisation - 0.8409 84.09%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.5712 57.12%
Acute Oral Toxicity (c) III 0.7413 74.13%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.6347 63.47%
Thyroid receptor binding + 0.5364 53.64%
Glucocorticoid receptor binding + 0.7503 75.03%
Aromatase binding + 0.5933 59.33%
PPAR gamma + 0.6450 64.50%
Honey bee toxicity - 0.7714 77.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9895 98.95%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.71% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.70% 93.56%
CHEMBL233 P35372 Mu opioid receptor 94.09% 97.93%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.72% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.49% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 93.10% 90.17%
CHEMBL2061 P19793 Retinoid X receptor alpha 89.88% 91.67%
CHEMBL236 P41143 Delta opioid receptor 88.14% 99.35%
CHEMBL299 P17252 Protein kinase C alpha 87.08% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 86.91% 92.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.82% 96.00%
CHEMBL1870 P28702 Retinoid X receptor beta 85.61% 95.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.46% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.39% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.27% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.99% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.78% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.75% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.44% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.69% 97.09%
CHEMBL2004 P48443 Retinoid X receptor gamma 83.35% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.74% 99.23%
CHEMBL5028 O14672 ADAM10 82.34% 97.50%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.02% 86.67%
CHEMBL3401 O75469 Pregnane X receptor 80.84% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.17% 97.14%

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 71665641
LOTUS LTS0211901
wikiData Q105110833