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Isocochlioquinone 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

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Internal ID 0ac220a4-ba54-41cd-9b50-7dead11a3ec1
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name [(2S,3R,4R)-2-[(3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILES (Canonical) CCC(C)C(C(C)C1=CC(=C2C(=O)C3C4(CCC(OC4CCC3(OC2=C1O)C)C(C)(C)O)C)O)OC(=O)C
SMILES (Isomeric) CC[C@@H](C)[C@H]([C@@H](C)C1=CC(=C2C(=O)[C@@H]3[C@]4(CC[C@@H](O[C@@H]4CC[C@]3(OC2=C1O)C)C(C)(C)O)C)O)OC(=O)C
InChI InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3/t15-,16+,20-,21-,25-,27-,29+,30-/m1/s1
InChI Key CQQWSAMDCPJWPC-FUYSHLMJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H44O8
Molecular Weight 532.70 g/mol
Exact Mass 532.30361836 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEMBL4557352

2D Structure

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2D Structure of Isocochlioquinone F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9529 95.29%
Caco-2 - 0.7183 71.83%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8468 84.68%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior - 0.4756 47.56%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8920 89.20%
P-glycoprotein inhibitior + 0.7052 70.52%
P-glycoprotein substrate + 0.5835 58.35%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.5872 58.72%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.7725 77.25%
CYP2C9 inhibition - 0.8291 82.91%
CYP2C19 inhibition - 0.7814 78.14%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.5612 56.12%
CYP2C8 inhibition + 0.5993 59.93%
CYP inhibitory promiscuity - 0.8968 89.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7026 70.26%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.6108 61.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6440 64.40%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5341 53.41%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7287 72.87%
Acute Oral Toxicity (c) III 0.5073 50.73%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.6969 69.69%
Thyroid receptor binding + 0.5227 52.27%
Glucocorticoid receptor binding + 0.8367 83.67%
Aromatase binding + 0.7826 78.26%
PPAR gamma + 0.6235 62.35%
Honey bee toxicity - 0.8046 80.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9954 99.54%

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 99.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.56% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.17% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.91% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.97% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.38% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.33% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.97% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.64% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.46% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.30% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.48% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.37% 89.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.99% 97.28%
CHEMBL4581 P52732 Kinesin-like protein 1 85.61% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 84.33% 94.73%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.29% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.48% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.14% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.02% 80.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.94% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.63% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.08% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.46% 99.23%
CHEMBL236 P41143 Delta opioid receptor 80.54% 99.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.34% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.23% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.12% 96.95%

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 145721088
LOTUS LTS0003291
wikiData Q104968198