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Citreoviridin D

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 b308a729-2edb-4514-b439-bb3ef4df408c
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H32O6/c1-15(14-23(5)22(26)24(6,27)18(4)30-23)12-10-8-9-11-13-19-16(2)20(28-7)17(3)21(25)29-19/h8-14,18,22,26-27H,1-7H3/b9-8+,12-10+,13-11+,15-14+/t18-,22+,23+,24+/m0/s1
InChI Key WQOZGNFAVRFSGE-REGMICTRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O6
Molecular Weight 416.50 g/mol
Exact Mass 416.21988874 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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Citreoviridin 1c
CHEBI:183607
DTXSID101099506
74145-79-2
2H-Pyran-2-one, 4-methoxy-3,5-dimethyl-6-[7-methyl-8-(tetrahydro-3,4-dihydroxy-2,4,5-trimethyl-2-furanyl)-1,3,5,7-octatetraenyl]-, [2R-[2alpha(1E,3E,5E,7E),3beta,4alpha,5alpha]]-
6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3,5-dimethylpyran-2-one

2D Structure

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2D Structure of Citreoviridin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9111 91.11%
Caco-2 - 0.6160 61.60%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7518 75.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8879 88.79%
P-glycoprotein inhibitior + 0.6463 64.63%
P-glycoprotein substrate - 0.6334 63.34%
CYP3A4 substrate + 0.6691 66.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.6703 67.03%
CYP2C9 inhibition - 0.8333 83.33%
CYP2C19 inhibition + 0.6215 62.15%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition - 0.7889 78.89%
CYP2C8 inhibition - 0.6341 63.41%
CYP inhibitory promiscuity + 0.5118 51.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9011 90.11%
Carcinogenicity (trinary) Danger 0.4695 46.95%
Eye corrosion - 0.9725 97.25%
Eye irritation - 0.9504 95.04%
Skin irritation - 0.6715 67.15%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6987 69.87%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6074 60.74%
skin sensitisation - 0.7518 75.18%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5867 58.67%
Acute Oral Toxicity (c) III 0.4858 48.58%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding + 0.5611 56.11%
Thyroid receptor binding + 0.7698 76.98%
Glucocorticoid receptor binding + 0.6880 68.80%
Aromatase binding + 0.7396 73.96%
PPAR gamma + 0.8138 81.38%
Honey bee toxicity - 0.7717 77.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9236 92.36%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.45% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.62% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.22% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.21% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.17% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.07% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 83.95% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.91% 86.33%
CHEMBL2581 P07339 Cathepsin D 82.39% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.74% 96.00%
CHEMBL1871 P10275 Androgen Receptor 80.38% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.17% 94.00%

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 102115406
LOTUS LTS0251723
wikiData Q77310113