Henriol B

Details

• Internal ID: b6cbfc93-0249-4ce7-ae2b-4a8512e64f88
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8O)O)C)C)O)CO)C)O
• SMILES (Isomeric): CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8O)O)C)C)O)CO)C)O
• InChI: InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3
• InChI Key: JDNYCIQWGHMSPJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₀O₁₁
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.25706209 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -0.50

Synonyms

There are no found synonyms.

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.47%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.82%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.14%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.06%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.80%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.18%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	87.50%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.97%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.03%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.98%	97.14%
CHEMBL299	P17252	Protein kinase C alpha	83.39%	98.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.83%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.57%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.35%	91.24%
CHEMBL5028	O14672	ADAM10	80.44%	97.50%

Plants that contains it

• Chloranthus henryi
• Chloranthus multistachys
• Chloranthus spicatus

Cross-Links

• PubChem: 137796295
• LOTUS: LTS0181258
• wikiData: Q105125622