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9-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

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 6aaa5656-93eb-4178-9dca-63fa6ca936cb
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-methoxypsoralens
IUPAC Name 9-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H36O16/c1-27(2,15(30)9-39-23-21-13(6-7-38-21)20(37-3)12-4-5-16(31)43-22(12)23)44-25-19(34)18(33)17(32)14(42-25)8-40-26-24(35)28(36,10-29)11-41-26/h4-7,14-15,17-19,24-26,29-30,32-36H,8-11H2,1-3H3
InChI Key WFRSNDPVDRPBDL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O16
Molecular Weight 628.60 g/mol
Exact Mass 628.20033506 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -1.65
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7441 74.41%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6529 65.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6984 69.84%
P-glycoprotein inhibitior + 0.6245 62.45%
P-glycoprotein substrate + 0.5931 59.31%
CYP3A4 substrate + 0.6956 69.56%
CYP2C9 substrate - 0.8330 83.30%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.9503 95.03%
CYP2C9 inhibition - 0.9264 92.64%
CYP2C19 inhibition - 0.8927 89.27%
CYP2D6 inhibition - 0.9078 90.78%
CYP1A2 inhibition - 0.8598 85.98%
CYP2C8 inhibition + 0.6417 64.17%
CYP inhibitory promiscuity - 0.9063 90.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6065 60.65%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.8011 80.11%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3788 37.88%
Micronuclear - 0.5926 59.26%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation - 0.8675 86.75%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9050 90.50%
Acute Oral Toxicity (c) III 0.5448 54.48%
Estrogen receptor binding + 0.8289 82.89%
Androgen receptor binding + 0.6779 67.79%
Thyroid receptor binding + 0.5329 53.29%
Glucocorticoid receptor binding + 0.6538 65.38%
Aromatase binding + 0.7165 71.65%
PPAR gamma + 0.7402 74.02%
Honey bee toxicity - 0.7386 73.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.8762 87.62%

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 99.37% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.31% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.38% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.04% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.90% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.79% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.66% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.53% 97.25%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 91.27% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.24% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.89% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.64% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 85.97% 93.18%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.81% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.70% 86.92%
CHEMBL1937 Q92769 Histone deacetylase 2 85.18% 94.75%
CHEMBL2535 P11166 Glucose transporter 84.28% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.90% 96.77%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.33% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.25% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.19% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.02% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.79% 96.90%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 80.64% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 80.60% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.59% 97.14%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.29% 94.03%

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.
Angelica dahurica

Cross-Links

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PubChem 163059081
LOTUS LTS0231712
wikiData Q105304136