Arthrobotrisin D

Details

• Internal ID: 98979be4-63e5-43ad-abe0-c76ddf9d5e81
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2R,3S,4R)-2-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
• SMILES (Canonical): CC(=CCCC(=CCC(C(=CC(C1(C(C=C(C(C1O)O)CO)O)O)O)C)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/C[C@@H](/C(=C/[C@@H]([C@]1([C@H](C=C([C@H]([C@@H]1O)O)CO)O)O)O)/C)O)/C)C
• InChI: InChI=1S/C22H36O7/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22(29)19(26)11-16(12-23)20(27)21(22)28/h6,8,10-11,17-21,23-29H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1
• InChI Key: JBQQKZYFWZIQDY-XMCVGHNMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₇
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.24610348 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 1.00

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
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.14%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.29%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682785
• LOTUS: LTS0192147
• wikiData: Q105124527