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Floranol

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 22c5d926-445b-4646-9f64-d58035d48882
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name (2R,3R)-3,5,7-trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H22O7/c1-10(2)8-9-12-15(23)21(27-3)17(25)14-16(24)18(26)20(28-19(12)14)11-6-4-5-7-13(11)22/h4-8,18,20,22-23,25-26H,9H2,1-3H3/t18-,20+/m0/s1
InChI Key XZNFAYXFFDZGJD-AZUAARDMSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C21H22O7
Molecular Weight 386.40 g/mol
Exact Mass 386.13655304 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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UNII-XFJ2AES36M
XFJ2AES36M
502685-14-5
(2R,3R)-3,5,7-Trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methylbut-2-enyl)-4H-1-benzopyran-4-one
4H-1-benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methyl-2-butenyl)-, (2R,3R)-
(2R,3R)-3,5,7-trihydroxy-2-(2-hydroxyphenyl)-6-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SCHEMBL4231030
Q27293816

2D Structure

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2D Structure of Floranol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9853 98.53%
Caco-2 - 0.5923 59.23%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5455 54.55%
OATP2B1 inhibitior - 0.7075 70.75%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.8673 86.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5560 55.60%
P-glycoprotein inhibitior - 0.4390 43.90%
P-glycoprotein substrate - 0.8461 84.61%
CYP3A4 substrate + 0.6051 60.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7858 78.58%
CYP3A4 inhibition - 0.6679 66.79%
CYP2C9 inhibition + 0.8700 87.00%
CYP2C19 inhibition + 0.9318 93.18%
CYP2D6 inhibition + 0.5347 53.47%
CYP1A2 inhibition + 0.7798 77.98%
CYP2C8 inhibition + 0.5812 58.12%
CYP inhibitory promiscuity + 0.9269 92.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6873 68.73%
Eye corrosion - 0.9874 98.74%
Eye irritation + 0.5549 55.49%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5384 53.84%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8260 82.60%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7987 79.87%
Acute Oral Toxicity (c) III 0.6590 65.90%
Estrogen receptor binding + 0.8602 86.02%
Androgen receptor binding + 0.5339 53.39%
Thyroid receptor binding - 0.5861 58.61%
Glucocorticoid receptor binding + 0.8176 81.76%
Aromatase binding - 0.6226 62.26%
PPAR gamma + 0.8025 80.25%
Honey bee toxicity - 0.8477 84.77%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9866 98.66%

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 99.18% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.56% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.10% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 91.12% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.94% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.88% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.73% 94.73%
CHEMBL2581 P07339 Cathepsin D 89.45% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.82% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.26% 99.17%
CHEMBL2535 P11166 Glucose transporter 83.55% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.83% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.35% 86.33%

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 21599890
LOTUS LTS0200639
wikiData Q27293816