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Illicidione 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 534e5884-88f8-40f2-ad24-1bcd9ed9615f
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name (2R,3aS,5S)-7-[[(2R,3aS,5S)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-5-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-7-yl]methyl]-3a-hydroxy-2-(2-hydroxypropan-2-yl)-5-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
SMILES (Canonical) CC(C)(C1CC2(CC(C(=O)C(=C2O1)CC3=C4C(CC(C3=O)CC=C)(CC(O4)C(C)(C)O)O)CC=C)O)O
SMILES (Isomeric) CC(C)([C@H]1C[C@]2(C[C@@H](C(=O)C(=C2O1)CC3=C4[C@](C[C@@H](C3=O)CC=C)(C[C@@H](O4)C(C)(C)O)O)CC=C)O)O
InChI InChI=1S/C29H40O8/c1-7-9-16-12-28(34)14-20(26(3,4)32)36-24(28)18(22(16)30)11-19-23(31)17(10-8-2)13-29(35)15-21(27(5,6)33)37-25(19)29/h7-8,16-17,20-21,32-35H,1-2,9-15H2,3-6H3/t16-,17-,20+,21+,28-,29-/m0/s1
InChI Key UPWQUNLKHQUUMH-ZKFBBMPRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H40O8
Molecular Weight 516.60 g/mol
Exact Mass 516.27231823 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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CHEBI:67762
CHEMBL1784753
Q27136239

2D Structure

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2D Structure of Illicidione C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.7668 76.68%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7680 76.80%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.8960 89.60%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6299 62.99%
P-glycoprotein inhibitior + 0.6739 67.39%
P-glycoprotein substrate - 0.8910 89.10%
CYP3A4 substrate + 0.5595 55.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8612 86.12%
CYP3A4 inhibition - 0.8429 84.29%
CYP2C9 inhibition - 0.8061 80.61%
CYP2C19 inhibition - 0.8060 80.60%
CYP2D6 inhibition - 0.9068 90.68%
CYP1A2 inhibition - 0.8996 89.96%
CYP2C8 inhibition - 0.8764 87.64%
CYP inhibitory promiscuity - 0.7572 75.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4580 45.80%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.8567 85.67%
Skin irritation - 0.5426 54.26%
Skin corrosion - 0.9003 90.03%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5884 58.84%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6908 69.08%
skin sensitisation - 0.7154 71.54%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6696 66.96%
Acute Oral Toxicity (c) I 0.4453 44.53%
Estrogen receptor binding + 0.7449 74.49%
Androgen receptor binding + 0.6583 65.83%
Thyroid receptor binding + 0.5600 56.00%
Glucocorticoid receptor binding + 0.6854 68.54%
Aromatase binding + 0.7105 71.05%
PPAR gamma + 0.6938 69.38%
Honey bee toxicity - 0.8665 86.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9800 98.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.02% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.56% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.73% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.25% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.79% 94.45%
CHEMBL2581 P07339 Cathepsin D 85.60% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.21% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.05% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.86% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 81.29% 97.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.14% 96.61%

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.
Illicium parvifolium subsp. oligandrum

Cross-Links

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PubChem 53262723
LOTUS LTS0116279
wikiData Q27136239