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Fonsecinone A

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 00229987-2802-4744-b54d-d9ee865dac6c
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 5-hydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H26O10/c1-13-7-18(33)26-20(35)9-15-10-21(38-4)28(30(40-6)23(15)31(26)41-13)25-17-11-16(37-3)12-22(39-5)24(17)29(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3
InChI Key FFNPXDMNZBCNMN-UHFFFAOYSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C32H26O10
Molecular Weight 570.50 g/mol
Exact Mass 570.15259702 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.94
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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95152-75-3
CHEMBL451678
4422E9639H
UNII-4422E9639H
4H-Naphtho(2,3-b)pyran-4-one, 5-hydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho(1,2-b)pyran-9-yl)-6,8-dimethoxy-2-methyl-
5-Hydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho(1,2-b)pyran-9-yl)-6,8-dimethoxy-2-methyl-4H-naphtho(2,3-b)pyran-4-one
5-hydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one
5-hydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho[1,2-b]pyran-9-yl)-6,8-dimethoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one
(aS)-fonsecinone A
CHEBI:133759
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Fonsecinone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9657 96.57%
Caco-2 - 0.5843 58.43%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8810 88.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8614 86.14%
P-glycoprotein inhibitior + 0.8468 84.68%
P-glycoprotein substrate - 0.6061 60.61%
CYP3A4 substrate + 0.6188 61.88%
CYP2C9 substrate - 0.6360 63.60%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition - 0.8272 82.72%
CYP2C9 inhibition - 0.6322 63.22%
CYP2C19 inhibition - 0.6817 68.17%
CYP2D6 inhibition - 0.8618 86.18%
CYP1A2 inhibition + 0.6337 63.37%
CYP2C8 inhibition + 0.6274 62.74%
CYP inhibitory promiscuity + 0.5096 50.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9313 93.13%
Carcinogenicity (trinary) Non-required 0.5571 55.71%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8500 85.00%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6725 67.25%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9631 96.31%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7762 77.62%
Acute Oral Toxicity (c) III 0.5395 53.95%
Estrogen receptor binding + 0.8679 86.79%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.5917 59.17%
Glucocorticoid receptor binding + 0.7890 78.90%
Aromatase binding - 0.5282 52.82%
PPAR gamma + 0.6597 65.97%
Honey bee toxicity - 0.8663 86.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9309 93.09%

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 98.56% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.57% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.59% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.27% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.57% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.55% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 89.13% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.38% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.60% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.80% 95.50%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.64% 93.65%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.34% 94.42%
CHEMBL2535 P11166 Glucose transporter 84.42% 98.75%
CHEMBL2581 P07339 Cathepsin D 83.60% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.47% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 81.98% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.96% 92.62%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.29% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.06% 85.14%

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 10325700
LOTUS LTS0196214
wikiData Q27896467