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Swietmanin G

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 edfb997c-cefb-45c3-9940-c16d40f800a6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C(C(C2(C3CCC4(C(OC(=O)C=C4C3=CC1(C2=O)O)C5=COC=C5)C)C)CC(=O)OC)(C)C
SMILES (Isomeric) CC(C)C(=O)O[C@@H]1[C@@]2(C=C3[C@H](CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O
InChI InChI=1S/C31H38O9/c1-16(2)25(34)40-27-28(3,4)21(13-22(32)37-7)30(6)19-8-10-29(5)20(18(19)14-31(27,36)26(30)35)12-23(33)39-24(29)17-9-11-38-15-17/h9,11-12,14-16,19,21,24,27,36H,8,10,13H2,1-7H3/t19-,21-,24-,27-,29+,30+,31-/m0/s1
InChI Key USKVDUCITOILPU-AMPYYUHWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H38O9
Molecular Weight 554.60 g/mol
Exact Mass 554.25158279 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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CHEMBL1075775

2D Structure

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2D Structure of Swietmanin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9879 98.79%
Caco-2 - 0.7625 76.25%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7933 79.33%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior - 0.5570 55.70%
OATP1B3 inhibitior - 0.6462 64.62%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9623 96.23%
P-glycoprotein inhibitior + 0.8127 81.27%
P-glycoprotein substrate + 0.6608 66.08%
CYP3A4 substrate + 0.7068 70.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition + 0.7743 77.43%
CYP2C9 inhibition - 0.7577 75.77%
CYP2C19 inhibition - 0.8559 85.59%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.8471 84.71%
CYP2C8 inhibition + 0.7232 72.32%
CYP inhibitory promiscuity - 0.7682 76.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4313 43.13%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8834 88.34%
Skin irritation - 0.6428 64.28%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.6540 65.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4299 42.99%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5604 56.04%
skin sensitisation - 0.8364 83.64%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7572 75.72%
Acute Oral Toxicity (c) I 0.6311 63.11%
Estrogen receptor binding + 0.8139 81.39%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.6582 65.82%
Glucocorticoid receptor binding + 0.8315 83.15%
Aromatase binding + 0.6541 65.41%
PPAR gamma + 0.7813 78.13%
Honey bee toxicity - 0.7840 78.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9850 98.50%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.82% 92.62%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.81% 91.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.13% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.87% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.67% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.22% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.70% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.06% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.60% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.46% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.16% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.78% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.35% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 83.65% 92.97%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.68% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.42% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.76% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.87% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.45% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.39% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.38% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.09% 86.92%

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.
Swietenia mahagoni

Cross-Links

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PubChem 44613546
LOTUS LTS0001178
wikiData Q105278255