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Tanzawaic acid B

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 d4cae038-8738-4b87-b759-e7852dee2dc1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILES (Canonical) CC1CC(C2C(C1)C=CC(C2C=CC=CC(=O)O)C)C
SMILES (Isomeric) C[C@H]1C[C@H]([C@H]2[C@H](C1)C=C[C@@H]([C@@H]2/C=C/C=C/C(=O)O)C)C
InChI InChI=1S/C18H26O2/c1-12-10-14(3)18-15(11-12)9-8-13(2)16(18)6-4-5-7-17(19)20/h4-9,12-16,18H,10-11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13-,14+,15-,16-,18-/m0/s1
InChI Key DUGGXGNWQZWAAS-RAJPTAFASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C18H26O2
Molecular Weight 274.40 g/mol
Exact Mass 274.193280068 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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Tanzawaic acid B
SCHEMBL16712870
BDBM50036279

2D Structure

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2D Structure of Tanzawaic acid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8469 84.69%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Plasma membrane 0.5152 51.52%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.9167 91.67%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8401 84.01%
P-glycoprotein inhibitior - 0.9027 90.27%
P-glycoprotein substrate - 0.7801 78.01%
CYP3A4 substrate + 0.5189 51.89%
CYP2C9 substrate - 0.7717 77.17%
CYP2D6 substrate - 0.9095 90.95%
CYP3A4 inhibition - 0.9403 94.03%
CYP2C9 inhibition - 0.8865 88.65%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9558 95.58%
CYP1A2 inhibition - 0.6878 68.78%
CYP2C8 inhibition - 0.8083 80.83%
CYP inhibitory promiscuity - 0.8974 89.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6939 69.39%
Carcinogenicity (trinary) Non-required 0.5923 59.23%
Eye corrosion - 0.9251 92.51%
Eye irritation - 0.9144 91.44%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6681 66.81%
Micronuclear - 0.8441 84.41%
Hepatotoxicity + 0.5816 58.16%
skin sensitisation + 0.6556 65.56%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8084 80.84%
Acute Oral Toxicity (c) III 0.7929 79.29%
Estrogen receptor binding + 0.5744 57.44%
Androgen receptor binding - 0.5204 52.04%
Thyroid receptor binding - 0.6041 60.41%
Glucocorticoid receptor binding - 0.6330 63.30%
Aromatase binding + 0.5811 58.11%
PPAR gamma - 0.5999 59.99%
Honey bee toxicity - 0.8016 80.16%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9919 99.19%

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 90.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.83% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.96% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.98% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.28% 97.25%

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 102331593
LOTUS LTS0275863
wikiData Q75059563