PlantaeDB Logo
Login Sign-up

Cochliodone F

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

Top
Internal ID b4c1f167-3672-4b83-b8a2-d4570f0910c8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(7S)-5-[(7R)-7-acetyloxy-3-(4-formyloxypentyl)-7-methyl-6,8-dioxoisochromen-5-yl]-3-(4-formyloxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILES (Canonical) CC(CCCC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)C3=C4C=C(OC=C4C(=O)C(C3=O)(C)OC(=O)C)CCCC(C)OC=O)OC=O
SMILES (Isomeric) CC(CCCC1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)C3=C4C=C(OC=C4C(=O)[C@](C3=O)(C)OC(=O)C)CCCC(C)OC=O)OC=O
InChI InChI=1S/C36H38O14/c1-19(47-17-37)9-7-11-23-13-25-27(15-45-23)31(41)35(5,49-21(3)39)33(43)29(25)30-26-14-24(12-8-10-20(2)48-18-38)46-16-28(26)32(42)36(6,34(30)44)50-22(4)40/h13-20H,7-12H2,1-6H3/t19?,20?,35-,36+
InChI Key YFVMPIKFZVJKTL-MIOBVOACSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H38O14
Molecular Weight 694.70 g/mol
Exact Mass 694.22615588 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 14
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

Top
((7S)-5-((7R)-7-acetyloxy-3-(4-formyloxypentyl)-7-methyl-6,8-dioxoisochromen-5-yl)-3-(4-formyloxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl) acetate
[(7S)-5-[(7R)-7-acetyloxy-3-(4-formyloxypentyl)-7-methyl-6,8-dioxoisochromen-5-yl]-3-(4-formyloxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate
RefChem:127347
CHEBI:214787
[(7S)-5-[(7R)-7-acetyloxy-3-(4-ormyloxypentyl)-7-methyl-6,8-dioxoisochromen-5-yl]-3-(4-ormyloxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate

2D Structure

Top
2D Structure of Cochliodone F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.8142 81.42%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7451 74.51%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.7676 76.76%
OATP1B3 inhibitior - 0.2551 25.51%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9744 97.44%
P-glycoprotein inhibitior + 0.8666 86.66%
P-glycoprotein substrate - 0.5076 50.76%
CYP3A4 substrate + 0.6347 63.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.5760 57.60%
CYP2C9 inhibition - 0.9086 90.86%
CYP2C19 inhibition - 0.9324 93.24%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.8545 85.45%
CYP2C8 inhibition - 0.6085 60.85%
CYP inhibitory promiscuity - 0.7397 73.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5181 51.81%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.5486 54.86%
Skin corrosion - 0.8882 88.82%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7537 75.37%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6057 60.57%
skin sensitisation - 0.8155 81.55%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.4764 47.64%
Acute Oral Toxicity (c) III 0.5622 56.22%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7087 70.87%
Thyroid receptor binding + 0.6152 61.52%
Glucocorticoid receptor binding + 0.8183 81.83%
Aromatase binding + 0.6570 65.70%
PPAR gamma + 0.6761 67.61%
Honey bee toxicity - 0.8416 84.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9535 95.35%

Targets

Top

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 97.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.82% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.91% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.65% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.75% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.00% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.42% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.29% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.67% 98.59%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.55% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.34% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.80% 90.71%

Plants that contains it

Top
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

Top
PubChem 139587283
LOTUS LTS0165707
wikiData Q77561980