Grincamycin D

Details

• Internal ID: 7ac3420c-0e1f-4411-84ce-1e4c51a48007
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (3R)-4-[6-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
• SMILES (Canonical): CC1C(CCC(O1)OC(C)(CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC(=C4O)C5CC6C(C(O5)C)OC7C(O6)CC(=O)C(O7)C)O)CC(=O)O)OC8CCC(=O)C(O8)C
• SMILES (Isomeric): C[C@H]1[C@H](CC[C@@H](O1)O[C@](C)(CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC(=C4O)[C@H]5C[C@@H]6[C@@H]([C@H](O5)C)O[C@H]7[C@@H](O6)CC(=O)[C@@H](O7)C)O)CC(=O)O)O[C@H]8CCC(=O)[C@@H](O8)C
• InChI: InChI=1S/C43H50O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,28-31,33-34,41-42,48-49H,10-17H2,1-5H3,(H,46,47)/t18-,19-,20-,21+,28-,29+,30+,31-,33-,34-,41+,42-,43+/m0/s1
• InChI Key: RTZAMMXBZUIQSH-HIAMVLHPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₀O₁₆
• Molecular Weight: 822.80 g/mol
• Exact Mass: 822.30988550 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 4.20

Synonyms

• (3R)-4-[6-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
• (3R)-4-(6-((1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo(8.4.0.0,)tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methyl-3-(((2S,5S,6S)-6-methyl-5-(((2R,6S)-6-methyl-5-oxooxan-2-yl)oxy)oxan-2-yl)oxy)butanoate
• (3R)-4-(6-((1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo(8.4.0.03,8)tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-((2S,5S,6S)-6-methyl-5-((2R,6S)-6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl)oxybutanoic acid
• (3R)-4-{6-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0,]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}butanoate
• RefChem:144434
• CHEMBL2011812
• CHEBI:215167

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	99.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.53%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.84%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.17%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	92.66%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.38%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.16%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.09%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.37%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.88%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.12%	90.71%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.86%	94.01%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.50%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57332778
• LOTUS: LTS0184421
• wikiData: Q77562448