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Stachyuranin B

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 0b3aa7a5-c82e-47f6-b83e-47dc84fbfe99
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name (10R,11R)-10-[(10R,11S)-11-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]oxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
SMILES (Canonical) C1C(C(OC2=C1C(=C(C(=C2)O)OCC3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
SMILES (Isomeric) C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)OC[C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI InChI=1S/C49H38O28/c50-18-2-1-12(3-19(18)51)42-24(56)4-13-27(74-42)9-25(57)43(33(13)59)72-11-28-45(77-49(71)17-8-23(55)37(63)41(67)32(17)30-15(47(69)75-28)6-21(53)35(61)39(30)65)44-26(58)10-73-46(68)14-5-20(52)34(60)38(64)29(14)31-16(48(70)76-44)7-22(54)36(62)40(31)66/h1-3,5-9,24,26,28,42,44-45,50-67H,4,10-11H2/t24-,26+,28-,42+,44+,45+/m0/s1
InChI Key KWFIVIPPHVXCII-MVBPXVKJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H38O28
Molecular Weight 1074.80 g/mol
Exact Mass 1074.15496055 g/mol
Topological Polar Surface Area (TPSA) 488.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 28
H-Bond Donor 18
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Stachyuranin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6047 60.47%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5180 51.80%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8110 81.10%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7777 77.77%
P-glycoprotein inhibitior + 0.7219 72.19%
P-glycoprotein substrate - 0.6328 63.28%
CYP3A4 substrate + 0.6609 66.09%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.7081 70.81%
CYP3A4 inhibition - 0.9358 93.58%
CYP2C9 inhibition - 0.9423 94.23%
CYP2C19 inhibition - 0.9311 93.11%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.9441 94.41%
CYP2C8 inhibition + 0.6607 66.07%
CYP inhibitory promiscuity - 0.9292 92.92%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6594 65.94%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.8403 84.03%
Skin corrosion - 0.9598 95.98%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7489 74.89%
Micronuclear + 0.7233 72.33%
Hepatotoxicity - 0.6665 66.65%
skin sensitisation - 0.9111 91.11%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7744 77.44%
Acute Oral Toxicity (c) III 0.4693 46.93%
Estrogen receptor binding + 0.7536 75.36%
Androgen receptor binding + 0.7557 75.57%
Thyroid receptor binding + 0.5164 51.64%
Glucocorticoid receptor binding - 0.5319 53.19%
Aromatase binding + 0.5782 57.82%
PPAR gamma + 0.7260 72.60%
Honey bee toxicity - 0.7547 75.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.8756 87.56%

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 99.80% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.72% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.05% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.74% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.12% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.75% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.04% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.46% 94.73%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.07% 96.37%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.00% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.92% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.58% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.37% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL4208 P20618 Proteasome component C5 85.74% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.06% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.06% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.03% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.70% 98.75%

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.
Juglans regia
Stachyurus praecox

Cross-Links

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PubChem 101686907
NPASS NPC65562
LOTUS LTS0129814
wikiData Q105146902