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Hexagonin B

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 d2d57b1d-e49e-4a26-b072-1b4c74bd5ee0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (2R,4R,8R,9R,10R,14S,17R)-17-hydroxy-2,3',4',8,10,14,18,18-octamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,5'-furan]-2'-one
SMILES (Canonical) CC1CC2(C(=C(C(=O)O2)C)C)OC3C1C4(CCC5=C(C4(C3)C)CCC6C5(CCC(C6(C)C)O)C)C
SMILES (Isomeric) C[C@@H]1CC2(C(=C(C(=O)O2)C)C)O[C@H]3[C@H]1[C@]4(CCC5=C([C@@]4(C3)C)CCC6[C@@]5(CC[C@H](C6(C)C)O)C)C
InChI InChI=1S/C31H46O4/c1-17-15-31(19(3)18(2)26(33)35-31)34-22-16-30(8)21-9-10-23-27(4,5)24(32)12-13-28(23,6)20(21)11-14-29(30,7)25(17)22/h17,22-25,32H,9-16H2,1-8H3/t17-,22-,23?,24-,25+,28-,29-,30+,31?/m1/s1
InChI Key YJWGOAFXHNYHNJ-PUVHEFRBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H46O4
Molecular Weight 482.70 g/mol
Exact Mass 482.33960994 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.72
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(2R,4R,8R,9R,10R,14S,17R)-17-hydroxy-2,3',4',8,10,14,18,18-octamethylspiro(5-oxapentacyclo(11.8.0.02,10.04,9.014,19)henicos-1(13)-ene-6,5'-furan)-2'-one
(2R,4R,8R,9R,10R,14S,17R)-17-hydroxy-2,3',4',8,10,14,18,18-octamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,5'-furan]-2'-one
RefChem:146021
CHEBI:204798
(2R,4R,8R,9R,10R,14S,17R)-17-hydroxy-2,3',4',8,10,14,18,18-octamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,5'-uran]-2'-one

2D Structure

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2D Structure of Hexagonin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 - 0.5418 54.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8285 82.85%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8385 83.85%
OATP1B3 inhibitior + 0.8710 87.10%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.8931 89.31%
P-glycoprotein inhibitior + 0.6127 61.27%
P-glycoprotein substrate - 0.7427 74.27%
CYP3A4 substrate + 0.7051 70.51%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.7607 76.07%
CYP2C9 inhibition - 0.8922 89.22%
CYP2C19 inhibition - 0.9157 91.57%
CYP2D6 inhibition - 0.9535 95.35%
CYP1A2 inhibition - 0.8016 80.16%
CYP2C8 inhibition + 0.4799 47.99%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4935 49.35%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8882 88.82%
Skin irritation + 0.6159 61.59%
Skin corrosion - 0.9047 90.47%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6521 65.21%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.7599 75.99%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4630 46.30%
Acute Oral Toxicity (c) I 0.4040 40.40%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding + 0.6826 68.26%
Glucocorticoid receptor binding + 0.8654 86.54%
Aromatase binding + 0.8178 81.78%
PPAR gamma + 0.6258 62.58%
Honey bee toxicity - 0.7714 77.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9851 98.51%

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
CHEMBL204 P00734 Thrombin 98.25% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.78% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.38% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.13% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.65% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.50% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.93% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 87.40% 91.49%
CHEMBL259 P32245 Melanocortin receptor 4 86.94% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.83% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.52% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.80% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL1871 P10275 Androgen Receptor 83.26% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 83.22% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.63% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.42% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.16% 94.00%

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 139585319
LOTUS LTS0032745
wikiData Q77420131