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Stenophyllanin C

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 d44bf060-70dc-41c0-92ad-d5cd78bf48a2
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name (15S,19S)-19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C=C(C9=C8OC(C(C9)O)C1=CC(=C(C=C1)O)O)O)O)O
InChI InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22?,23-,30-,41?,43-,44+,45?/m1/s1
InChI Key VFRPPNXPLILJQH-WGVODWJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H36O27
Molecular Weight 1056.80 g/mol
Exact Mass 1056.14439587 g/mol
Topological Polar Surface Area (TPSA) 479.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 27
H-Bond Donor 18
Rotatable Bonds 3

Synonyms

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97775-90-1

2D Structure

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2D Structure of Stenophyllanin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7661 76.61%
Caco-2 - 0.8870 88.70%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5499 54.99%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7581 75.81%
P-glycoprotein inhibitior + 0.7078 70.78%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6786 67.86%
CYP2C9 substrate - 0.5931 59.31%
CYP2D6 substrate - 0.7713 77.13%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.9568 95.68%
CYP2C19 inhibition - 0.9627 96.27%
CYP2D6 inhibition - 0.9648 96.48%
CYP1A2 inhibition - 0.9558 95.58%
CYP2C8 inhibition + 0.6665 66.65%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7235 72.35%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8950 89.50%
Skin irritation - 0.7510 75.10%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis + 0.6346 63.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6941 69.41%
Micronuclear + 0.8033 80.33%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8736 87.36%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6269 62.69%
Acute Oral Toxicity (c) IV 0.3839 38.39%
Estrogen receptor binding + 0.7580 75.80%
Androgen receptor binding + 0.7779 77.79%
Thyroid receptor binding + 0.5214 52.14%
Glucocorticoid receptor binding - 0.5499 54.99%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6994 69.94%
Honey bee toxicity - 0.6812 68.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8690 86.90%

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 99.65% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.43% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.29% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.38% 99.15%
CHEMBL2581 P07339 Cathepsin D 93.87% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.27% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.29% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 89.22% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.63% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.60% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.08% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.79% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.18% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.68% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.51% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.74% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.60% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.31% 97.31%
CHEMBL4530 P00488 Coagulation factor XIII 81.79% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.78% 90.00%
CHEMBL3194 P02766 Transthyretin 81.77% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.56% 96.37%
CHEMBL2535 P11166 Glucose transporter 80.81% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.31% 93.40%
CHEMBL4040 P28482 MAP kinase ERK2 80.04% 83.82%

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
Quercus petraea
Quercus salicina

Cross-Links

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PubChem 101676950
NPASS NPC13914
LOTUS LTS0208843
wikiData Q105285551