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6-[2-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-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 cd8d0b37-e9c8-4007-b041-f43438fa2fdb
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
IUPAC Name 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34O14/c1-24(2,33)16(6-12-5-11-3-4-17(28)37-14(11)7-13(12)27)39-22-20(31)19(30)18(29)15(38-22)8-35-23-21(32)25(34,9-26)10-36-23/h3-5,7,15-16,18-23,26-27,29-34H,6,8-10H2,1-2H3
InChI Key ITQRQIVDFRWAET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O14
Molecular Weight 558.50 g/mol
Exact Mass 558.19485575 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -2.54
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[2-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7927 79.27%
Caco-2 - 0.8790 87.90%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7099 70.99%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5555 55.55%
P-glycoprotein inhibitior - 0.5051 50.51%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6644 66.44%
CYP2C9 substrate - 0.6188 61.88%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9265 92.65%
CYP2C9 inhibition - 0.9186 91.86%
CYP2C19 inhibition - 0.8637 86.37%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition - 0.7880 78.80%
CYP2C8 inhibition + 0.5375 53.75%
CYP inhibitory promiscuity - 0.8695 86.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6354 63.54%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.8052 80.52%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3772 37.72%
Micronuclear - 0.5926 59.26%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8584 85.84%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6182 61.82%
Acute Oral Toxicity (c) III 0.5659 56.59%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.5765 57.65%
Thyroid receptor binding + 0.5779 57.79%
Glucocorticoid receptor binding + 0.6395 63.95%
Aromatase binding + 0.7659 76.59%
PPAR gamma + 0.7050 70.50%
Honey bee toxicity - 0.7841 78.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9464 94.64%

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 99.78% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 98.37% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.24% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.41% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.67% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.58% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.21% 99.23%
CHEMBL4581 P52732 Kinesin-like protein 1 91.65% 93.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.61% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.19% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.87% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.27% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.82% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.74% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.24% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.97% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.96% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.55% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.31% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.20% 95.83%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.06% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.23% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.77% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.45% 83.57%

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 163073713
LOTUS LTS0224717
wikiData Q105120232