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spectaflavoside 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 f892b764-712c-45b7-a3e8-5eba639efbcc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2S,3R,4S,5R,6S)-6-[6-[3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=C(C(=C3)O)C4=C(C=C(C5=C4OC(=C(C5=O)OC6C(C(C(C(O6)C)OC(=O)C)O)O)C7=CC=C(C=C7)O)O)O)O)C8=CC=C(C=C8)O)O)O)OC(=O)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=C(C(=C3)O)C4=C(C=C(C5=C4OC(=C(C5=O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)C)O)O)C7=CC=C(C=C7)O)O)O)O)C8=CC=C(C=C8)O)O)O)OC(=O)C
InChI InChI=1S/C46H42O22/c1-15-38(63-17(3)47)34(57)36(59)45(61-15)67-43-32(55)29-24(52)13-23(51)28(42(29)66-41(43)20-7-11-22(50)12-8-20)27-25(53)14-26-30(31(27)54)33(56)44(40(65-26)19-5-9-21(49)10-6-19)68-46-37(60)35(58)39(16(2)62-46)64-18(4)48/h5-16,34-39,45-46,49-54,57-60H,1-4H3/t15-,16-,34-,35-,36+,37+,38-,39-,45-,46-/m0/s1
InChI Key UIUPYGWVOAFVLA-GWYUDNFRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H42O22
Molecular Weight 946.80 g/mol
Exact Mass 946.21677296 g/mol
Topological Polar Surface Area (TPSA) 344.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 22
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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((2S,3R,4S,5R,6S)-6-(6-(3-((2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl) acetate
[(2S,3R,4S,5R,6S)-6-[6-[3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
RefChem:184579
CHEMBL2047328

2D Structure

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2D Structure of spectaflavoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7169 71.69%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6920 69.20%
OATP2B1 inhibitior - 0.5627 56.27%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.8716 87.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9755 97.55%
P-glycoprotein inhibitior + 0.7403 74.03%
P-glycoprotein substrate + 0.5683 56.83%
CYP3A4 substrate + 0.6778 67.78%
CYP2C9 substrate + 0.5319 53.19%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.8835 88.35%
CYP2C9 inhibition - 0.9499 94.99%
CYP2C19 inhibition - 0.9605 96.05%
CYP2D6 inhibition - 0.9691 96.91%
CYP1A2 inhibition - 0.8239 82.39%
CYP2C8 inhibition + 0.8155 81.55%
CYP inhibitory promiscuity - 0.7994 79.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5832 58.32%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7537 75.37%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis + 0.5426 54.26%
Human Ether-a-go-go-Related Gene inhibition + 0.7369 73.69%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.9249 92.49%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7751 77.51%
Acute Oral Toxicity (c) III 0.5065 50.65%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding + 0.7641 76.41%
Thyroid receptor binding + 0.5592 55.92%
Glucocorticoid receptor binding + 0.6973 69.73%
Aromatase binding + 0.6018 60.18%
PPAR gamma + 0.7548 75.48%
Honey bee toxicity - 0.7321 73.21%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9712 97.12%

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 99.55% 91.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 98.73% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.61% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.64% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.21% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.04% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.53% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.08% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 89.73% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.52% 99.23%
CHEMBL3194 P02766 Transthyretin 87.05% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.81% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.68% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.34% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.04% 94.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.10% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.06% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.40% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.23% 91.19%

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.
Zingiber spectabile

Cross-Links

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PubChem 70690358
NPASS NPC75574
LOTUS LTS0253489
wikiData Q105273607