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chrysotrione A

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 c88b0e84-6c49-409d-b424-92445a54cfe6
Taxonomy Organic acids and derivatives > Vinylogous acids
IUPAC Name 3-hydroxy-2-undec-10-enoylcyclopenta-2,4-dien-1-one
SMILES (Canonical) C=CCCCCCCCCC(=O)C1=C(C=CC1=O)O
SMILES (Isomeric) C=CCCCCCCCCC(=O)C1=C(C=CC1=O)O
InChI InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h2,11-12,18H,1,3-10H2
InChI Key ADDOXPNZHVMEPN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H22O3
Molecular Weight 262.34 g/mol
Exact Mass 262.15689456 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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923952-44-7
CHEMBL218883
DTXSID20582919
3-Hydroxy-2-(undec-10-enoyl)cyclopenta-2,4-dien-1-one

2D Structure

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2D Structure of chrysotrione A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9749 97.49%
Caco-2 - 0.5821 58.21%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8588 85.88%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9007 90.07%
OATP1B3 inhibitior + 0.9527 95.27%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8224 82.24%
P-glycoprotein inhibitior - 0.9046 90.46%
P-glycoprotein substrate - 0.9210 92.10%
CYP3A4 substrate - 0.5552 55.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8488 84.88%
CYP3A4 inhibition - 0.8231 82.31%
CYP2C9 inhibition - 0.8743 87.43%
CYP2C19 inhibition - 0.8957 89.57%
CYP2D6 inhibition - 0.9275 92.75%
CYP1A2 inhibition - 0.8973 89.73%
CYP2C8 inhibition - 0.9148 91.48%
CYP inhibitory promiscuity - 0.9222 92.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8393 83.93%
Carcinogenicity (trinary) Non-required 0.6521 65.21%
Eye corrosion - 0.8068 80.68%
Eye irritation + 0.8739 87.39%
Skin irritation + 0.4934 49.34%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4635 46.35%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.6242 62.42%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.4607 46.07%
Acute Oral Toxicity (c) III 0.6650 66.50%
Estrogen receptor binding - 0.5196 51.96%
Androgen receptor binding - 0.5623 56.23%
Thyroid receptor binding + 0.5254 52.54%
Glucocorticoid receptor binding - 0.5383 53.83%
Aromatase binding - 0.5237 52.37%
PPAR gamma + 0.8615 86.15%
Honey bee toxicity - 0.9391 93.91%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity + 0.5624 56.24%
Fish aquatic toxicity + 0.9243 92.43%

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 96.67% 91.11%
CHEMBL1829 O15379 Histone deacetylase 3 92.64% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.60% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.93% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.96% 95.56%
CHEMBL4208 P20618 Proteasome component C5 83.27% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.92% 93.99%

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 16104929
LOTUS LTS0153982
wikiData Q82474428