Grincamycin

Details

• Internal ID: 660c7df9-246d-4947-aaf7-e53d13869d0b
• Taxonomy: Phenylpropanoids and polyketides > Angucyclines
• IUPAC Name: (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES (Canonical): CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6(C5(C(=O)CC(C6)(C)OC7CCC(C(O7)C)OC8CCC(=O)C(O8)C)O)O)O)C)OC9CCC(=O)C(O9)C
• SMILES (Isomeric): C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8CCC(=O)[C@@H](O8)C)O)O)O)C)O[C@H]9CCC(=O)[C@@H](O9)C
• InChI: InChI=1S/C49H62O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-8,17-18,22-26,32-35,37-40,46,52,54,57-58H,9-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1
• InChI Key: JEMVIRAQUIJOCL-XURVNGJNSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₆₂O₁₈
• Molecular Weight: 939.00 g/mol
• Exact Mass: 938.39361512 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 2.30

Synonyms

• CHEMBL2011815

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	99.10%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.73%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.05%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.54%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	93.69%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.68%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.05%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	92.00%	97.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.24%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	90.58%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.87%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.56%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.48%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.19%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.28%	96.67%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.61%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.85%	96.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.56%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.16%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.87%	93.10%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.56%	82.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.53%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.43%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.35%	97.25%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.27%	95.69%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.12%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.07%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70691549
• LOTUS: LTS0085250
• wikiData: Q75064965