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Tanzawaic acid Y

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 26c319a5-5aff-4b7e-bf24-fd550c6c96a9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2E,4E)-5-[(1S,2S,4aR,5R,6S,8R,8aR)-5-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H26O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,11-15,17-18,21H,10H2,1-3H3,(H,19,20)/b6-4+,7-5+/t11-,12+,13-,14-,15+,17+,18+/m0/s1
InChI Key XLNIPINDDBQTRT-QXMAGNANSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H26O3
Molecular Weight 290.40 g/mol
Exact Mass 290.18819469 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tanzawaic acid Y

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.6020 60.20%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6955 69.55%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.9100 91.00%
OATP1B3 inhibitior + 0.9535 95.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8716 87.16%
P-glycoprotein inhibitior - 0.9107 91.07%
P-glycoprotein substrate - 0.8036 80.36%
CYP3A4 substrate + 0.5371 53.71%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.9005 90.05%
CYP3A4 inhibition - 0.8302 83.02%
CYP2C9 inhibition - 0.8845 88.45%
CYP2C19 inhibition - 0.9245 92.45%
CYP2D6 inhibition - 0.9341 93.41%
CYP1A2 inhibition - 0.7314 73.14%
CYP2C8 inhibition - 0.8578 85.78%
CYP inhibitory promiscuity - 0.8685 86.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8250 82.50%
Carcinogenicity (trinary) Non-required 0.5257 52.57%
Eye corrosion - 0.9618 96.18%
Eye irritation - 0.9374 93.74%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4136 41.36%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5059 50.59%
skin sensitisation + 0.5084 50.84%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8464 84.64%
Acute Oral Toxicity (c) III 0.5791 57.91%
Estrogen receptor binding - 0.5389 53.89%
Androgen receptor binding - 0.5894 58.94%
Thyroid receptor binding - 0.5629 56.29%
Glucocorticoid receptor binding - 0.5854 58.54%
Aromatase binding - 0.6222 62.22%
PPAR gamma - 0.6347 63.47%
Honey bee toxicity - 0.7546 75.46%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5983 59.83%
Fish aquatic toxicity + 0.9808 98.08%

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 92.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.95% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.13% 95.56%

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 146684376
LOTUS LTS0254777
wikiData Q105330091