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Scandinone

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 c322e2d1-7007-4834-9887-b59cf963eeec
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
IUPAC Name 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES (Canonical) CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C3C(=C1OC)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)C
InChI InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3
InChI Key OUZCFMSJGDEXRT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C26H26O5
Molecular Weight 418.50 g/mol
Exact Mass 418.17802393 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.87
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-
3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-
RefChem:181675
5233-97-6
OUZCFMSJGDEXRT-UHFFFAOYSA-N
Nallanin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Scandinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.6478 64.78%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7874 78.74%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.8092 80.92%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9105 91.05%
P-glycoprotein inhibitior + 0.8596 85.96%
P-glycoprotein substrate - 0.6011 60.11%
CYP3A4 substrate + 0.6530 65.30%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.7650 76.50%
CYP3A4 inhibition - 0.5591 55.91%
CYP2C9 inhibition + 0.7566 75.66%
CYP2C19 inhibition + 0.9092 90.92%
CYP2D6 inhibition - 0.8600 86.00%
CYP1A2 inhibition - 0.5666 56.66%
CYP2C8 inhibition + 0.7498 74.98%
CYP inhibitory promiscuity + 0.8450 84.50%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.6009 60.09%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.5274 52.74%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9620 96.20%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8034 80.34%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5527 55.27%
skin sensitisation - 0.7965 79.65%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.6495 64.95%
Acute Oral Toxicity (c) III 0.7129 71.29%
Estrogen receptor binding + 0.9274 92.74%
Androgen receptor binding + 0.8336 83.36%
Thyroid receptor binding + 0.7132 71.32%
Glucocorticoid receptor binding + 0.8257 82.57%
Aromatase binding + 0.7194 71.94%
PPAR gamma + 0.8857 88.57%
Honey bee toxicity - 0.7096 70.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9892 98.92%

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 98.87% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.97% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.48% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.13% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.84% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.95% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.24% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.62% 97.28%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.17% 91.71%
CHEMBL242 Q92731 Estrogen receptor beta 86.51% 98.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.19% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.11% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.01% 99.15%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.95% 93.10%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.90% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 82.62% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.73% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.27% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.14% 99.23%

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.
Brachypterum scandens
Deguelia hatschbachii
Deguelia scandens

Cross-Links

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PubChem 634141
NPASS NPC79469
LOTUS LTS0153290
wikiData Q105200551