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Isocochlioquinone 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 df35ca0b-ba3a-4277-9d99-cc72407a7403
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-12-one
SMILES (Canonical) CCC(C)C(=O)C(C)C1=CC(=C2C(=O)C3C4(CCC(OC4CCC3(OC2=C1O)C)C(C)(C)O)C)O
SMILES (Isomeric) CC[C@H](C)C(=O)[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
InChI InChI=1S/C28H40O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h13-15,18-19,25,29,31,33H,8-12H2,1-7H3/t14-,15-,18+,19+,25+,27-,28+/m0/s1
InChI Key NZUVNIFDHVYNAE-AXSAHRJFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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(3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-((2S,4S)-4-methyl-3-oxohexan-2-yl)-2,3,4a,5,6,12a-hexahydro-1H-pyrano(3,2-a)xanthen-12-one
(3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-12-one
RefChem:149194
173355-87-8
CHEMBL2288174
SCHEMBL30536908

2D Structure

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2D Structure of Isocochlioquinone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9723 97.23%
Caco-2 - 0.6022 60.22%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8473 84.73%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior - 0.2671 26.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8202 82.02%
P-glycoprotein inhibitior + 0.6045 60.45%
P-glycoprotein substrate + 0.5509 55.09%
CYP3A4 substrate + 0.6760 67.60%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8174 81.74%
CYP3A4 inhibition - 0.7345 73.45%
CYP2C9 inhibition - 0.8557 85.57%
CYP2C19 inhibition - 0.8283 82.83%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.5060 50.60%
CYP2C8 inhibition + 0.5085 50.85%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7182 71.82%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.7269 72.69%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.6108 61.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7269 72.69%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5390 53.90%
skin sensitisation - 0.8739 87.39%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9021 90.21%
Acute Oral Toxicity (c) III 0.6050 60.50%
Estrogen receptor binding + 0.8009 80.09%
Androgen receptor binding + 0.6587 65.87%
Thyroid receptor binding + 0.5847 58.47%
Glucocorticoid receptor binding + 0.8772 87.72%
Aromatase binding + 0.8295 82.95%
PPAR gamma + 0.5629 56.29%
Honey bee toxicity - 0.8704 87.04%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9909 99.09%

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 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.49% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.92% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.80% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.98% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.08% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.90% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.01% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.88% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.71% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.28% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.99% 95.89%
CHEMBL236 P41143 Delta opioid receptor 84.18% 99.35%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.30% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.08% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.86% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.91% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 81.31% 99.43%
CHEMBL4581 P52732 Kinesin-like protein 1 81.22% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 81.05% 94.73%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.68% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.40% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.20% 97.28%

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 76309270
LOTUS LTS0032193
wikiData Q105188461