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Rhusflavanone

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 c2041730-21f4-45fc-99b4-a7b23b395fcc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
SMILES (Isomeric) C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
InChI InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-9,12,22-23,31-34,37-38H,10-11H2
InChI Key YBDIZQWDBBOOFB-UHFFFAOYSA-N
Popularity 77 references in papers

Physical and Chemical Properties

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Molecular Formula C30H22O10
Molecular Weight 542.50 g/mol
Exact Mass 542.12129689 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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Rhusflavanon
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
SCHEMBL617168
CHEMBL303495
YBDIZQWDBBOOFB-UHFFFAOYSA-N
(2S,2'S)-2,2',3,3'-Tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bi(4H-1-benzopyran)-4,4'-dione
[6,8'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-
[6,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, [S-(R*,R*)]-
5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-6,8'-bichromene-4,4'-dione

2D Structure

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2D Structure of Rhusflavanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8703 87.03%
Caco-2 - 0.9203 92.03%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7998 79.98%
OATP2B1 inhibitior - 0.5614 56.14%
OATP1B1 inhibitior + 0.9074 90.74%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9126 91.26%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate - 0.8984 89.84%
CYP3A4 substrate + 0.5168 51.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7429 74.29%
CYP3A4 inhibition + 0.6628 66.28%
CYP2C9 inhibition + 0.8983 89.83%
CYP2C19 inhibition + 0.6398 63.98%
CYP2D6 inhibition - 0.8452 84.52%
CYP1A2 inhibition + 0.5212 52.12%
CYP2C8 inhibition - 0.5934 59.34%
CYP inhibitory promiscuity - 0.5788 57.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6661 66.61%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.7274 72.74%
Skin irritation - 0.5768 57.68%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7222 72.22%
Micronuclear + 0.8459 84.59%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8889 88.89%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5782 57.82%
Acute Oral Toxicity (c) II 0.4211 42.11%
Estrogen receptor binding + 0.8620 86.20%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding + 0.5205 52.05%
Glucocorticoid receptor binding + 0.6277 62.77%
Aromatase binding - 0.6197 61.97%
PPAR gamma + 0.7012 70.12%
Honey bee toxicity - 0.8177 81.77%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8702 87.02%

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 98.99% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 93.17% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.98% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.45% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.14% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.02% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.59% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.39% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.92% 83.10%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.51% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.07% 90.71%
CHEMBL3194 P02766 Transthyretin 81.71% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.65% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.49% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.94% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.71% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.70% 90.00%

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.
Garcinia lateriflora
Toxicodendron succedaneum

Cross-Links

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PubChem 466314
LOTUS LTS0248238
wikiData Q105345771