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Coibacin C

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 6aee0d92-d4d5-4d77-89dc-e45aa401da7d
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H19ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h2-5,7,11-12,14H,6,8-10H2,1H3/b4-2+,5-3+,13-12+/t14-/m1/s1
InChI Key CEOONFMQXSOFRK-DTSYYBRBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H19ClO2
Molecular Weight 266.76 g/mol
Exact Mass 266.1073575 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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DTXSID901046820

2D Structure

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2D Structure of Coibacin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 + 0.5634 56.34%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6484 64.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8865 88.65%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5078 50.78%
P-glycoprotein inhibitior - 0.9130 91.30%
P-glycoprotein substrate - 0.8057 80.57%
CYP3A4 substrate + 0.5337 53.37%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.8964 89.64%
CYP3A4 inhibition - 0.7469 74.69%
CYP2C9 inhibition - 0.8756 87.56%
CYP2C19 inhibition - 0.6273 62.73%
CYP2D6 inhibition - 0.9044 90.44%
CYP1A2 inhibition - 0.6975 69.75%
CYP2C8 inhibition - 0.8863 88.63%
CYP inhibitory promiscuity - 0.7721 77.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7384 73.84%
Carcinogenicity (trinary) Non-required 0.4993 49.93%
Eye corrosion + 0.4606 46.06%
Eye irritation - 0.7697 76.97%
Skin irritation - 0.5383 53.83%
Skin corrosion - 0.8326 83.26%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition - 0.4206 42.06%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.7552 75.52%
skin sensitisation + 0.5697 56.97%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.6851 68.51%
Acute Oral Toxicity (c) III 0.6805 68.05%
Estrogen receptor binding + 0.6460 64.60%
Androgen receptor binding - 0.6999 69.99%
Thyroid receptor binding - 0.6161 61.61%
Glucocorticoid receptor binding - 0.5699 56.99%
Aromatase binding + 0.6763 67.63%
PPAR gamma + 0.5597 55.97%
Honey bee toxicity - 0.8914 89.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7240 72.40%

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
CHEMBL3401 O75469 Pregnane X receptor 90.85% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.37% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.75% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.63% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.16% 96.09%

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 102452153
LOTUS LTS0115811
wikiData Q104955920