Alterbrassinoid B

Details

• Internal ID: 5a675327-cf7f-4612-a89c-09454112c828
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1E,3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,2E,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
• SMILES (Canonical): CC1C2CCC(C2=CC3(C(C(=C(C3=O)C(C)C)CC1O)CC4C(=O)C(=C5C4(C=C6C(CCC6(COC)O)C(C(C5)O)C)C)C(C)C)O)(COC)O
• SMILES (Isomeric): C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@@]3([C@@H](C(=C(C3=O)C(C)C)C[C@@H]1O)C[C@H]4C(=O)C(=C5[C@]4(/C=C/6\[C@@H](CC[C@@]6(COC)O)[C@H]([C@H](C5)O)C)C)C(C)C)O)(COC)O
• InChI: InChI=1S/C42H62O9/c1-21(2)35-27-14-33(43)23(5)26-11-13-41(48,20-51-9)32(26)18-42(49,38(35)46)28(27)15-30-37(45)36(22(3)4)29-16-34(44)24(6)25-10-12-40(47,19-50-8)31(25)17-39(29,30)7/h17-18,21-26,28,30,33-34,43-44,47-49H,10-16,19-20H2,1-9H3/b31-17+,32-18+/t23-,24-,25+,26+,28-,30+,33+,34+,39-,40+,41+,42+/m1/s1
• InChI Key: CTNMEILPFLBLSC-ZEBCYHNHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₉
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.43938355 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 1.90

Synonyms

• (1E,3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,2E,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
• (1E,3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-(((1S,2E,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo(9.2.1.03,7)tetradeca-2,11-dienyl)methyl)tricyclo(9.3.0.03,7)tetradeca-1,6-dien-5-one
• RefChem:111496
• Alterbrabetainoid B
• CHEBI:210135

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.24%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.96%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.83%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.23%	96.77%
CHEMBL1902	P62942	FK506-binding protein 1A	88.12%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.41%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	87.39%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.97%	91.07%
CHEMBL2996	Q05655	Protein kinase C delta	86.02%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.08%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.74%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.94%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.34%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.09%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.82%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.63%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683265
• LOTUS: LTS0102640
• wikiData: Q104969942