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Schweinine

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 3746edc7-24e2-4a6f-a5d4-3ba66cadb0a2
Taxonomy Lignans, neolignans and related compounds
IUPAC Name [(11R,17S)-17-[(4-hydroxyphenyl)methyl]-18,23-dioxo-1,6,10,22-tetrazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-trien-15-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40N4O5/c1-21(35)39-28-11-8-23-19-25(28)26(18-22-6-9-24(36)10-7-22)30(38)34-16-3-2-12-31-13-4-14-32-27(23)20-29(37)33-15-5-17-34/h6-11,19,26-27,31-32,36H,2-5,12-18,20H2,1H3,(H,33,37)/t26-,27+/m0/s1
InChI Key LSZMIIMBHCIRKT-RRPNLBNLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40N4O5
Molecular Weight 536.70 g/mol
Exact Mass 536.29987039 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.79
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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133084-04-5
[(11R,17S)-17-[(4-hydroxyphenyl)methyl]-18,23-dioxo-1,6,10,22-tetrazatricyclo[9.7.6.112,16]pentacosa-12(25),13,15-trien-15-yl] acetate
1,6,10,22-Tetraazatricyclo(9.7.6.112,16)pentacosa-12(25),13,15-triene-18,23-dione, 15-(acetyloxy)-17-((4-hydroxyphenyl)methyl)-, (11R-(11R*,17S*))-
((11R,17S)-17-((4-hydroxyphenyl)methyl)-18,23-dioxo-1,6,10,22-tetrazatricyclo(9.7.6.112,16)pentacosa-12(25),13,15-trien-15-yl) acetate
RefChem:181877
orb1695251
SCHEMBL29554871
DTXSID80927928
AKOS040753981
T34580
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Schweinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7966 79.66%
Caco-2 - 0.8978 89.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7727 77.27%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8621 86.21%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8849 88.49%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.8580 85.80%
P-glycoprotein substrate + 0.7611 76.11%
CYP3A4 substrate + 0.6664 66.64%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.6977 69.77%
CYP3A4 inhibition - 0.5169 51.69%
CYP2C9 inhibition - 0.8247 82.47%
CYP2C19 inhibition - 0.6387 63.87%
CYP2D6 inhibition - 0.8261 82.61%
CYP1A2 inhibition - 0.8347 83.47%
CYP2C8 inhibition + 0.6837 68.37%
CYP inhibitory promiscuity - 0.5757 57.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6635 66.35%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9760 97.60%
Skin irritation - 0.8059 80.59%
Skin corrosion - 0.9603 96.03%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3862 38.62%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9246 92.46%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5887 58.87%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.7504 75.04%
Androgen receptor binding + 0.7818 78.18%
Thyroid receptor binding - 0.5165 51.65%
Glucocorticoid receptor binding + 0.7155 71.55%
Aromatase binding - 0.5963 59.63%
PPAR gamma + 0.6288 62.88%
Honey bee toxicity - 0.7777 77.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5299 52.99%
Fish aquatic toxicity + 0.7586 75.86%

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
CHEMBL2581 P07339 Cathepsin D 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.01% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.85% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.49% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.40% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL4208 P20618 Proteasome component C5 93.69% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.60% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.40% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.92% 89.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.15% 90.93%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.54% 85.00%
CHEMBL4040 P28482 MAP kinase ERK2 90.51% 83.82%
CHEMBL228 P31645 Serotonin transporter 89.92% 95.51%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.42% 93.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.41% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.54% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.00% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.79% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 82.71% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.89% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.71% 90.08%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.86% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.22% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.03% 95.56%

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.
Schweinfurthia papilionacea

Cross-Links

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PubChem 164334
LOTUS LTS0108051
wikiData Q82902640