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Alterbrassinoid D

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 50bf8180-44d6-486d-bd25-1707f8a16330
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,4R,7S,8R,9S)-1-[[(1E,3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]methyl]-4,9-dihydroxy-4-(methoxymethyl)-8-methyl-12-propan-2-yl-14-oxatricyclo[9.4.0.03,7]pentadeca-2,11-diene-13,15-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H60O10/c1-21(2)34-27-14-32(43)23(5)25-10-12-41(48,19-50-8)29(25)16-39(27,7)31(36(34)45)18-40-17-30-26(11-13-42(30,49)20-51-9)24(6)33(44)15-28(40)35(22(3)4)37(46)52-38(40)47/h16-17,21-26,31-33,43-44,48-49H,10-15,18-20H2,1-9H3/b29-16+,30-17?/t23-,24-,25+,26+,31+,32+,33+,39-,40+,41+,42+/m1/s1
InChI Key KEACQXUNLKSMBA-HTHHETAASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H60O10
Molecular Weight 724.90 g/mol
Exact Mass 724.41864811 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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(1R,4R,7S,8R,9S)-1-[[(1E,3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]methyl]-4,9-dihydroxy-4-(methoxymethyl)-8-methyl-12-propan-2-yl-14-oxatricyclo[9.4.0.03,7]pentadeca-2,11-diene-13,15-dione
(1R,4R,7S,8R,9S)-1-(((1E,3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo(9.3.0.03,7)tetradeca-1,6-dienyl)methyl)-4,9-dihydroxy-4-(methoxymethyl)-8-methyl-12-propan-2-yl-14-oxatricyclo(9.4.0.03,7)pentadeca-2,11-diene-13,15-dione
RefChem:111498
Alterbrabetainoid D
CHEBI:210146

2D Structure

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2D Structure of Alterbrassinoid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9571 95.71%
Caco-2 - 0.8105 81.05%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8196 81.96%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9071 90.71%
P-glycoprotein inhibitior + 0.7665 76.65%
P-glycoprotein substrate + 0.5089 50.89%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8923 89.23%
CYP3A4 inhibition - 0.8149 81.49%
CYP2C9 inhibition - 0.8041 80.41%
CYP2C19 inhibition - 0.8791 87.91%
CYP2D6 inhibition - 0.9484 94.84%
CYP1A2 inhibition - 0.8195 81.95%
CYP2C8 inhibition + 0.5394 53.94%
CYP inhibitory promiscuity - 0.9736 97.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5944 59.44%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5600 56.00%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8689 86.89%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5597 55.97%
Acute Oral Toxicity (c) III 0.4131 41.31%
Estrogen receptor binding + 0.7795 77.95%
Androgen receptor binding + 0.7643 76.43%
Thyroid receptor binding + 0.5269 52.69%
Glucocorticoid receptor binding + 0.8087 80.87%
Aromatase binding + 0.6991 69.91%
PPAR gamma + 0.7048 70.48%
Honey bee toxicity - 0.7920 79.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9221 92.21%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.28% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.25% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.56% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.92% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.76% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.55% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.39% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.22% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 85.14% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.52% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.38% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.08% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.07% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.68% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.06% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 80.11% 97.79%

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 146683267
LOTUS LTS0207692
wikiData Q105139840