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SchisantherinN

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 b806e727-398b-4f49-894e-3fd9d2e07134
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(11R,12S,13R,14R)-3,22-dimethoxy-12,13-dimethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)OC(=O)C(=CC)C)C)C
SMILES (Isomeric) C/C=C(\C(=O)O[C@H]1C2=CC3=C(OCO3)C(=C2C4=C(C5=C(OCO5)C=C4[C@@H]([C@H]([C@H]1C)C)OC(=O)/C(=C\C)/C)OC)OC)/C
InChI InChI=1S/C32H36O10/c1-9-15(3)31(33)41-25-17(5)18(6)26(42-32(34)16(4)10-2)20-12-22-28(40-14-38-22)30(36-8)24(20)23-19(25)11-21-27(29(23)35-7)39-13-37-21/h9-12,17-18,25-26H,13-14H2,1-8H3/b15-9-,16-10-/t17-,18+,25-,26-/m1/s1
InChI Key QJQXHPKTQSZRKQ-UZFYKUJLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36O10
Molecular Weight 580.60 g/mol
Exact Mass 580.23084734 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.22
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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SchisantherinN
Schisantherin N

2D Structure

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2D Structure of SchisantherinN

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9920 99.20%
Caco-2 - 0.5518 55.18%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6924 69.24%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.9062 90.62%
OATP1B3 inhibitior + 0.9670 96.70%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.9207 92.07%
P-glycoprotein substrate - 0.8731 87.31%
CYP3A4 substrate + 0.5414 54.14%
CYP2C9 substrate - 0.6056 60.56%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition + 0.9076 90.76%
CYP2C9 inhibition + 0.8546 85.46%
CYP2C19 inhibition + 0.9361 93.61%
CYP2D6 inhibition - 0.6953 69.53%
CYP1A2 inhibition - 0.5336 53.36%
CYP2C8 inhibition - 0.7573 75.73%
CYP inhibitory promiscuity + 0.9240 92.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Non-required 0.4121 41.21%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.8915 89.15%
Skin irritation - 0.7981 79.81%
Skin corrosion - 0.9617 96.17%
Ames mutagenesis - 0.5982 59.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7646 76.46%
Micronuclear + 0.7774 77.74%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation + 0.5433 54.33%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6630 66.30%
Acute Oral Toxicity (c) III 0.5029 50.29%
Estrogen receptor binding + 0.8437 84.37%
Androgen receptor binding + 0.6594 65.94%
Thyroid receptor binding + 0.6478 64.78%
Glucocorticoid receptor binding + 0.8732 87.32%
Aromatase binding + 0.5287 52.87%
PPAR gamma + 0.7057 70.57%
Honey bee toxicity - 0.7445 74.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9922 99.22%

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 98.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.50% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.20% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 89.42% 80.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.72% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.62% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.59% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 84.02% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.87% 99.17%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.47% 82.67%

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.
Kadsura coccinea

Cross-Links

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PubChem 10257632
LOTUS LTS0167749
wikiData Q105222828