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7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

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 6fc5df06-9815-45ea-a6ea-c5c80009e2b4
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILES (Canonical) COC1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC)OC
SMILES (Isomeric) COC1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)OC
InChI InChI=1S/C30H36O17/c1-39-14-6-16(41-3)15(40-2)5-12(14)13-8-43-17-7-18(26(42-4)23(34)20(17)21(13)32)46-28-25(36)24(35)22(33)19(47-28)9-44-29-27(37)30(38,10-31)11-45-29/h5-8,19,22,24-25,27-29,31,33-38H,9-11H2,1-4H3/t19-,22-,24+,25-,27+,28-,29-,30-/m1/s1
InChI Key WIOFFAMWIKGCQE-GYXGAVCMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H36O17
Molecular Weight 668.60 g/mol
Exact Mass 668.19524968 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.16
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6915 69.15%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6475 64.75%
OATP2B1 inhibitior - 0.5798 57.98%
OATP1B1 inhibitior + 0.8558 85.58%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7741 77.41%
P-glycoprotein inhibitior + 0.6490 64.90%
P-glycoprotein substrate + 0.5906 59.06%
CYP3A4 substrate + 0.6927 69.27%
CYP2C9 substrate - 0.8407 84.07%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.9044 90.44%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.8785 87.85%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.9024 90.24%
CYP2C8 inhibition + 0.6542 65.42%
CYP inhibitory promiscuity - 0.8210 82.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5959 59.59%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.8221 82.21%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7011 70.11%
Micronuclear + 0.5774 57.74%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7759 77.59%
Acute Oral Toxicity (c) III 0.5545 55.45%
Estrogen receptor binding + 0.8433 84.33%
Androgen receptor binding + 0.5651 56.51%
Thyroid receptor binding + 0.5447 54.47%
Glucocorticoid receptor binding + 0.6943 69.43%
Aromatase binding + 0.6488 64.88%
PPAR gamma + 0.7375 73.75%
Honey bee toxicity - 0.7548 75.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8150 81.50%

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 99.70% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 97.59% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.00% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.92% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.76% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.38% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.79% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.54% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 86.84% 94.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.26% 95.83%
CHEMBL2535 P11166 Glucose transporter 83.45% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.38% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.31% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.92% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.77% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.18% 97.14%

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.
Dalbergia sissoo

Cross-Links

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PubChem 57399533
NPASS NPC257714
LOTUS LTS0005184
wikiData Q105306400