Notabilisin B

Details

• Internal ID: 1a59d660-3c85-4215-b426-04e277d4f29e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2S,3R)-2-(2,3-dihydroxyphenyl)-3,5,7-trihydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-chromen-4-one
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCC1(C(C(=O)C2=C(C=C(C=C2O1)O)O)O)C3=C(C(=CC=C3)O)O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/C[C@@]1([C@H](C(=O)C2=C(C=C(C=C2O1)O)O)O)C3=C(C(=CC=C3)O)O)/C)/C)C
• InChI: InChI=1S/C30H36O7/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30(22-12-7-13-23(32)27(22)34)29(36)28(35)26-24(33)16-21(31)17-25(26)37-30/h7-8,10,12-14,16-17,29,31-34,36H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+/t29-,30-/m0/s1
• InChI Key: JAKJQYYMYOIRIK-RPGACVNKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₇
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.24610348 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 7.00

Synonyms

• CHEMBL1808153

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.75%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.39%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.15%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.67%	92.08%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.54%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.24%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.11%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.26%	99.23%
CHEMBL240	Q12809	HERG	85.10%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.89%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.79%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.78%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.13%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.71%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.40%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.34%	94.00%

Plants that contains it

• Morus notabilis

Cross-Links

• PubChem: 56663045
• LOTUS: LTS0121639
• wikiData: Q105123814