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Complicatic 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 4e94cad3-0437-44db-a82a-1c877f3db8cb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,3R,5S,7R,8R,11S)-5,8-dimethyl-9-methylidene-10-oxo-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H18O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-9,11H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,11-,13+,14+,15-/m1/s1
InChI Key AIGBRUUHKLIFND-PMKYJIPRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O4
Molecular Weight 262.30 g/mol
Exact Mass 262.12050905 g/mol
Topological Polar Surface Area (TPSA) 66.90 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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DTXSID201018791
51741-93-6

2D Structure

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2D Structure of Complicatic Acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9769 97.69%
Caco-2 + 0.6864 68.64%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.6854 68.54%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.9254 92.54%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9402 94.02%
P-glycoprotein inhibitior - 0.9468 94.68%
P-glycoprotein substrate - 0.8502 85.02%
CYP3A4 substrate + 0.5421 54.21%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8807 88.07%
CYP3A4 inhibition - 0.6643 66.43%
CYP2C9 inhibition - 0.9065 90.65%
CYP2C19 inhibition - 0.8883 88.83%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.7189 71.89%
CYP2C8 inhibition - 0.8507 85.07%
CYP inhibitory promiscuity - 0.9778 97.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6392 63.92%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8460 84.60%
Skin irritation - 0.5192 51.92%
Skin corrosion - 0.8893 88.93%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8424 84.24%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5658 56.58%
skin sensitisation - 0.7035 70.35%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7645 76.45%
Acute Oral Toxicity (c) III 0.3755 37.55%
Estrogen receptor binding + 0.8786 87.86%
Androgen receptor binding + 0.5448 54.48%
Thyroid receptor binding - 0.5233 52.33%
Glucocorticoid receptor binding - 0.5439 54.39%
Aromatase binding - 0.5853 58.53%
PPAR gamma - 0.5509 55.09%
Honey bee toxicity - 0.9300 93.00%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9898 98.98%

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
CHEMBL221 P23219 Cyclooxygenase-1 93.23% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.35% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.84% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.68% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.39% 94.45%

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 11977127
LOTUS LTS0143606
wikiData Q104912755