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Hexagonin A

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 825b46af-d9f1-4496-a3ea-7f0e5a23289c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name 1-O-methyl 3-O-[(2R,4R,8R,9R,10R,14S,17R)-2,3',4',8,10,14,18,18-octamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-17-yl] propanedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H50O7/c1-19-17-35(21(3)20(2)30(38)42-35)41-24-18-34(8)23-10-11-25-31(4,5)26(40-28(37)16-27(36)39-9)13-14-32(25,6)22(23)12-15-33(34,7)29(19)24/h19,24-26,29H,10-18H2,1-9H3/t19-,24-,25?,26-,29+,32-,33-,34+,35?/m1/s1
InChI Key SYISTMPVRCTRAW-XEFWGKNMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H50O7
Molecular Weight 582.80 g/mol
Exact Mass 582.35565393 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.84
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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RefChem:146020
1-O-methyl 3-O-((2R,4R,8R,9R,10R,14S,17R)-2,3',4',8,10,14,18,18-octamethyl-5'-oxospiro(5-oxapentacyclo(11.8.0.02,10.04,9.014,19)henicos-1(13)-ene-6,2'-furan)-17-yl) propanedioate
1-O-methyl 3-O-((2R,4R,8R,9R,10R,14S,17R,19R)-2,3',4',8,10,14,18,18-octamethyl-5'-oxospiro(5-oxapentacyclo(11.8.0.02,10.04,9.014,19)henicos-1(13)-ene-6,2'-furan)-17-yl) propanedioate
CHEBI:212367
1-O-methyl 3-O-[(2R,4R,8R,9R,10R,14S,17R)-2,3',4',8,10,14,18,18-octamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-uran]-17-yl] propanedioate

2D Structure

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2D Structure of Hexagonin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.7666 76.66%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8316 83.16%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.7466 74.66%
OATP1B3 inhibitior + 0.9538 95.38%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9176 91.76%
P-glycoprotein inhibitior + 0.8152 81.52%
P-glycoprotein substrate - 0.5269 52.69%
CYP3A4 substrate + 0.7407 74.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8930 89.30%
CYP3A4 inhibition - 0.6164 61.64%
CYP2C9 inhibition - 0.8541 85.41%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.8449 84.49%
CYP2C8 inhibition + 0.7007 70.07%
CYP inhibitory promiscuity - 0.8003 80.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5447 54.47%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.5923 59.23%
Skin corrosion - 0.9061 90.61%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3769 37.69%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8043 80.43%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5867 58.67%
Acute Oral Toxicity (c) I 0.4087 40.87%
Estrogen receptor binding + 0.7410 74.10%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding + 0.6013 60.13%
Glucocorticoid receptor binding + 0.8480 84.80%
Aromatase binding + 0.8194 81.94%
PPAR gamma + 0.7267 72.67%
Honey bee toxicity - 0.7259 72.59%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9902 99.02%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.74% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL204 P00734 Thrombin 94.11% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.27% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.61% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.38% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.32% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.88% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.71% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.68% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.50% 94.00%
CHEMBL5028 O14672 ADAM10 85.08% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.99% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.93% 97.33%
CHEMBL1871 P10275 Androgen Receptor 81.33% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 81.16% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 81.10% 92.98%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.77% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.61% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.51% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.28% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 139587138
LOTUS LTS0016352
wikiData Q77558894