Sorbicillamine B

Details

• Internal ID: 94bc5247-211c-4991-9ff5-2f7a4936d86d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (2S,5aR,5bR,6Z,9aS,10aR,11S)-5,7,10a,11-tetrahydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5a,8,9a,11-tetramethyl-2-[(E)-prop-1-enyl]-3,5b-dihydro-2H-[1]benzofuro[3,2-g]quinoline-4,9-dione
• SMILES (Canonical): CC=CC=CC(=C1C2C3(C(=C4C(=O)CC(N=C4C(C3(OC2(C(=O)C(=C1O)C)C)O)(C)O)C=CC)O)C)O
• SMILES (Isomeric): C/C=C/C=C/C(=C/1\[C@@H]2[C@@]3(C(=C4C(=O)C[C@H](N=C4[C@]([C@@]3(O[C@@]2(C(=O)C(=C1O)C)C)O)(C)O)/C=C/C)O)C)/O
• InChI: InChI=1S/C28H33NO8/c1-7-9-10-12-16(30)18-20(32)14(3)23(33)26(5)21(18)25(4)24(34)19-17(31)13-15(11-8-2)29-22(19)27(6,35)28(25,36)37-26/h7-12,15,21,30,32,34-36H,13H2,1-6H3/b9-7+,11-8+,12-10+,18-16+/t15-,21-,25-,26+,27+,28-/m1/s1
• InChI Key: CKKVKBLGPLJNEM-QEOHZBGUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₃NO₈
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.22061701 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 2.10

Synonyms

• CHEMBL3093409

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.60%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.07%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.77%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.88%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.49%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.61%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.22%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.60%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.34%	85.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.26%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.29%	91.71%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	81.14%	98.00%
CHEMBL3401	O75469	Pregnane X receptor	81.09%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%

Plants that contains it

• Ribes nigrum
• Vitis vinifera

Cross-Links

• PubChem: 136264441
• LOTUS: LTS0083305
• wikiData: Q105331877