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Citrantifidiene

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 fc22ac8e-5af1-4e4a-af0f-cd9ecb9ee841
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name [(3E,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H18O6/c1-9(15)17-11(5-7-13)3-4-12(6-8-14)18-10(2)16/h3-4,13-14H,5-8H2,1-2H3/b11-3+,12-4+
InChI Key MQVWSGIISLSDHZ-HMMKTVFPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C12H18O6
Molecular Weight 258.27 g/mol
Exact Mass 258.11033829 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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[(3E,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate

2D Structure

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2D Structure of Citrantifidiene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8614 86.14%
Caco-2 + 0.8267 82.67%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8237 82.37%
OATP2B1 inhibitior - 0.8633 86.33%
OATP1B1 inhibitior + 0.9253 92.53%
OATP1B3 inhibitior + 0.9527 95.27%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.9261 92.61%
P-glycoprotein substrate - 0.9653 96.53%
CYP3A4 substrate - 0.6511 65.11%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition - 0.7479 74.79%
CYP2C9 inhibition - 0.9174 91.74%
CYP2C19 inhibition - 0.8972 89.72%
CYP2D6 inhibition - 0.9139 91.39%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition - 0.9441 94.41%
CYP inhibitory promiscuity - 0.9091 90.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.7282 72.82%
Eye corrosion - 0.7056 70.56%
Eye irritation + 0.7780 77.80%
Skin irritation - 0.6605 66.05%
Skin corrosion - 0.9041 90.41%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5861 58.61%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5041 50.41%
skin sensitisation - 0.7533 75.33%
Respiratory toxicity - 0.9333 93.33%
Reproductive toxicity - 0.9222 92.22%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.6114 61.14%
Acute Oral Toxicity (c) III 0.7699 76.99%
Estrogen receptor binding + 0.7561 75.61%
Androgen receptor binding - 0.6670 66.70%
Thyroid receptor binding - 0.6042 60.42%
Glucocorticoid receptor binding + 0.6667 66.67%
Aromatase binding - 0.6342 63.42%
PPAR gamma + 0.6056 60.56%
Honey bee toxicity - 0.9041 90.41%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.8855 88.55%
Fish aquatic toxicity - 0.7332 73.32%

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
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.61% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.72% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.47% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 89.40% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.11% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.94% 97.21%
CHEMBL2581 P07339 Cathepsin D 81.88% 98.95%

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 24887430
LOTUS LTS0165939
wikiData Q77423102