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Cochliodone E

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 52ec9d1c-1cf2-4b20-b731-bf6f598208b0
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name [(7S)-5-[(7R)-7-acetyloxy-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-5-yl]-3-(4-hydroxypentyl)-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)O)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)O)O
InChI InChI=1S/C34H38O12/c1-17(35)9-7-11-21-13-23-25(15-43-21)29(39)33(5,45-19(3)37)31(41)27(23)28-24-14-22(12-8-10-18(2)36)44-16-26(24)30(40)34(6,32(28)42)46-20(4)38/h13-18,35-36H,7-12H2,1-6H3/t17?,18?,33-,34+
InChI Key PIKQMSVVQRQPKQ-VJWKRCAKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38O12
Molecular Weight 638.70 g/mol
Exact Mass 638.23632664 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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[(7S)-5-[(7R)-7-acetyloxy-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-5-yl]-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate
((7S)-5-((7R)-7-acetyloxy-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-5-yl)-3-(4-hydroxypentyl)-7-methyl-6,8-dioxoisochromen-7-yl) acetate
RefChem:127346
CHEBI:204130

2D Structure

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2D Structure of Cochliodone E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9606 96.06%
Caco-2 - 0.8018 80.18%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7760 77.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8125 81.25%
OATP1B3 inhibitior - 0.2151 21.51%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8756 87.56%
P-glycoprotein inhibitior + 0.8234 82.34%
P-glycoprotein substrate - 0.5985 59.85%
CYP3A4 substrate + 0.6263 62.63%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.6797 67.97%
CYP2C9 inhibition - 0.8795 87.95%
CYP2C19 inhibition - 0.9359 93.59%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition - 0.7368 73.68%
CYP inhibitory promiscuity - 0.8872 88.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5047 50.47%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9118 91.18%
Skin irritation + 0.5187 51.87%
Skin corrosion - 0.9013 90.13%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3708 37.08%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5631 56.31%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5814 58.14%
Acute Oral Toxicity (c) I 0.4136 41.36%
Estrogen receptor binding + 0.7707 77.07%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding + 0.5746 57.46%
Glucocorticoid receptor binding + 0.7810 78.10%
Aromatase binding + 0.6651 66.51%
PPAR gamma + 0.5855 58.55%
Honey bee toxicity - 0.8656 86.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7650 76.50%
Fish aquatic toxicity + 0.9301 93.01%

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
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 92.37% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 92.02% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.71% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.56% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.48% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.07% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.76% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.34% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139585114
LOTUS LTS0057782
wikiData Q77384010