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Dehydroluffariellolide diacid

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 11991c7a-7e77-4454-b4c9-810474d361cd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H38O4/c1-18(11-7-13-21(24(28)29)17-23(26)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17H,6-9,12-16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,21-17-
InChI Key UJEAOVLENYNVEU-SDMOIDSSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38O4
Molecular Weight 402.60 g/mol
Exact Mass 402.27700969 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.84
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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132911-46-7
(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid
(2Z)-2-[(3E,7E)-4,8-Dimethyl-10-(2,6,6-trimethyl-1-cyclohexenyl)-3,7-decadienyl]-2-butenedioic acid
(Z)-2-((3E,7E)-4,8-Dimethyl-10-(2,6,6-trimethyl-cyclohex-1-enyl)-deca-3,7-dienyl)-but-2-enedioic acid
(Z)-2-[(3E,7E)-4,8-Dimethyl-10-(2,6,6-trimethyl-cyclohex-1-enyl)-deca-3,7-dienyl]-but-2-enedioic acid

2D Structure

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2D Structure of Dehydroluffariellolide diacid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9675 96.75%
Caco-2 - 0.5150 51.50%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8213 82.13%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.7628 76.28%
OATP1B3 inhibitior - 0.3051 30.51%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8899 88.99%
P-glycoprotein inhibitior - 0.6190 61.90%
P-glycoprotein substrate - 0.8195 81.95%
CYP3A4 substrate + 0.6022 60.22%
CYP2C9 substrate - 0.5803 58.03%
CYP2D6 substrate - 0.9207 92.07%
CYP3A4 inhibition - 0.8359 83.59%
CYP2C9 inhibition - 0.8633 86.33%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.9152 91.52%
CYP2C8 inhibition - 0.6804 68.04%
CYP inhibitory promiscuity - 0.8804 88.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8266 82.66%
Carcinogenicity (trinary) Non-required 0.6954 69.54%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.7850 78.50%
Skin irritation - 0.6190 61.90%
Skin corrosion - 0.9885 98.85%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4767 47.67%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.8375 83.75%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6299 62.99%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6960 69.60%
Acute Oral Toxicity (c) IV 0.4611 46.11%
Estrogen receptor binding + 0.6163 61.63%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding + 0.6767 67.67%
Glucocorticoid receptor binding + 0.6668 66.68%
Aromatase binding + 0.6458 64.58%
PPAR gamma + 0.8944 89.44%
Honey bee toxicity - 0.8739 87.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 1.0000 100.00%

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 95.53% 91.11%
CHEMBL2039 P27338 Monoamine oxidase B 95.24% 92.51%
CHEMBL233 P35372 Mu opioid receptor 90.33% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.82% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.75% 95.56%
CHEMBL1870 P28702 Retinoid X receptor beta 87.39% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.19% 95.50%
CHEMBL230 P35354 Cyclooxygenase-2 86.77% 89.63%
CHEMBL2581 P07339 Cathepsin D 85.99% 98.95%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.88% 91.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.00% 94.45%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.40% 96.25%

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 6451110
LOTUS LTS0110417
wikiData Q105273886