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Macaflavanone A

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 41f73964-3534-473f-9f74-761aff6ac14f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 2-prenylated flavans > 2-prenylated flavanones
IUPAC Name (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
SMILES (Canonical) CC(=CCCC(=CCC1=C(C=CC(=C1O)O)C2CC(=O)C3=C(O2)C=C4C(=C3O)CCC(O4)(C)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CCC(O4)(C)C)/C)C
InChI InChI=1S/C30H36O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-12,16,24,31,33-34H,6,8,10,13-15H2,1-5H3/b18-9+/t24-/m0/s1
InChI Key ZKXNHDOOHYNYTO-AVQBUJNVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H36O6
Molecular Weight 492.60 g/mol
Exact Mass 492.25118886 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.85
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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(8S)-8-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano(3,2-g)chromen-6-one
(8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
RefChem:154924
1075194-59-0
CHEMBL575211

2D Structure

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2D Structure of Macaflavanone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9749 97.49%
Caco-2 - 0.6955 69.55%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8265 82.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior + 0.8678 86.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9550 95.50%
P-glycoprotein inhibitior + 0.7855 78.55%
P-glycoprotein substrate - 0.5744 57.44%
CYP3A4 substrate + 0.6591 65.91%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8017 80.17%
CYP3A4 inhibition - 0.8417 84.17%
CYP2C9 inhibition - 0.6630 66.30%
CYP2C19 inhibition - 0.5765 57.65%
CYP2D6 inhibition - 0.9282 92.82%
CYP1A2 inhibition - 0.6326 63.26%
CYP2C8 inhibition + 0.6256 62.56%
CYP inhibitory promiscuity - 0.7475 74.75%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6755 67.55%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8778 87.78%
Skin irritation - 0.7048 70.48%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3787 37.87%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8222 82.22%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7653 76.53%
Acute Oral Toxicity (c) III 0.3800 38.00%
Estrogen receptor binding + 0.8286 82.86%
Androgen receptor binding + 0.7186 71.86%
Thyroid receptor binding + 0.5797 57.97%
Glucocorticoid receptor binding + 0.8013 80.13%
Aromatase binding + 0.7131 71.31%
PPAR gamma + 0.8008 80.08%
Honey bee toxicity - 0.7561 75.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.62% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.12% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.13% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.34% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.36% 99.23%
CHEMBL233 P35372 Mu opioid receptor 89.21% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.60% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.49% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 88.03% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.34% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.76% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.45% 97.09%
CHEMBL236 P41143 Delta opioid receptor 86.19% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.91% 90.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.28% 85.30%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.48% 92.68%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.35% 96.12%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.06% 97.50%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.49% 98.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.83% 85.11%

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.
Macaranga tanarius

Cross-Links

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PubChem 25159226
NPASS NPC41794
LOTUS LTS0186060
wikiData Q105378796