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3,14'-Bihispidinyl

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 ea5a9577-f468-4853-a26c-7bb2d3d7214a
Taxonomy Benzenoids > Phenols > Benzenediols > Catechols
IUPAC Name 3-[4,5-dihydroxy-2-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
SMILES (Canonical) C1=CC(=C(C=C1C=CC2=CC(=C(C(=O)O2)C3=CC(=C(C=C3C=CC4=CC(=CC(=O)O4)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)C3=CC(=C(C=C3/C=C/C4=CC(=CC(=O)O4)O)O)O)O)O)O
InChI InChI=1S/C26H18O10/c27-15-9-16(35-24(33)10-15)5-3-14-8-21(30)22(31)12-18(14)25-23(32)11-17(36-26(25)34)4-1-13-2-6-19(28)20(29)7-13/h1-12,27-32H/b4-1+,5-3+
InChI Key FGWGTWIARJXADL-CLLRDSTBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H18O10
Molecular Weight 490.40 g/mol
Exact Mass 490.08999677 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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6OPB2XG87O
UNII-6OPB2XG87O
62682-06-8
2H-Pyran-2-one, 3-(4,5-dihydroxy-2-(2-(4-hydroxy-2-oxo-2H-pyran-6-yl)ethenyl)phenyl)-6-(2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-, (E,E)-
3-(4,5-dihydroxy-2-((E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl)phenyl)-6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxypyran-2-one
3-[4,5-dihydroxy-2-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
RefChem:90579
3-[4,5-Dihydroxy-2-[(e)-2-(4-hydroxy-2-oxo-2h-pyran-6-yl)ethenyl]phenyl]-6-[(e)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2h-pyran-2-one
3-{4,5-Dihydroxy-2-[(E)-2-(4-hydroxy-2-oxo-2H-pyran-6-yl)ethenyl]phenyl}-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one
3,14a(2)-Bihispidinyl
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3,14'-Bihispidinyl

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8422 84.22%
Caco-2 - 0.8522 85.22%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7712 77.12%
OATP2B1 inhibitior + 0.5798 57.98%
OATP1B1 inhibitior + 0.9007 90.07%
OATP1B3 inhibitior + 0.9755 97.55%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7141 71.41%
P-glycoprotein inhibitior - 0.4369 43.69%
P-glycoprotein substrate - 0.8733 87.33%
CYP3A4 substrate + 0.5271 52.71%
CYP2C9 substrate - 0.5774 57.74%
CYP2D6 substrate - 0.8725 87.25%
CYP3A4 inhibition - 0.8219 82.19%
CYP2C9 inhibition + 0.7054 70.54%
CYP2C19 inhibition - 0.7826 78.26%
CYP2D6 inhibition - 0.9600 96.00%
CYP1A2 inhibition - 0.9419 94.19%
CYP2C8 inhibition + 0.6876 68.76%
CYP inhibitory promiscuity - 0.7857 78.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.6523 65.23%
Skin irritation - 0.5860 58.60%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6948 69.48%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5774 57.74%
skin sensitisation - 0.7629 76.29%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.5350 53.50%
Acute Oral Toxicity (c) II 0.4767 47.67%
Estrogen receptor binding + 0.8180 81.80%
Androgen receptor binding + 0.9479 94.79%
Thyroid receptor binding + 0.5911 59.11%
Glucocorticoid receptor binding + 0.8147 81.47%
Aromatase binding + 0.6038 60.38%
PPAR gamma + 0.8525 85.25%
Honey bee toxicity - 0.8445 84.45%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9838 98.38%

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 99.56% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.40% 91.49%
CHEMBL3194 P02766 Transthyretin 98.19% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.65% 95.56%
CHEMBL242 Q92731 Estrogen receptor beta 94.14% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.33% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.06% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 91.67% 96.12%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 90.47% 83.65%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.21% 96.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 89.75% 98.11%
CHEMBL2581 P07339 Cathepsin D 89.72% 98.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.51% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 86.35% 94.73%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.56% 91.71%
CHEMBL4208 P20618 Proteasome component C5 83.53% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.31% 90.71%

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 54741977
LOTUS LTS0225974
wikiData Q104995094