13-Dihydrocarminomycin

Details

• Internal ID: 9b39b24e-71a0-4457-9dca-0e9cef1d3d09
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(C)O)O)N)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(C)O)O)N)O
• InChI: InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10?,13-,15-,16-,21+,26-/m0/s1
• InChI Key: YXBSCYMMPXQFDS-XELZYMDQSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₉NO₁₀
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.17914612 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 1.50

Synonyms

• (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• 62182-86-9
• HY-135176
• CS-0109709
• Q27114109

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	99.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.82%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.36%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.14%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.83%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.73%	99.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	93.72%	92.88%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.30%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	91.98%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	91.89%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.16%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.71%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.37%	94.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.68%	95.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.81%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.25%	90.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.17%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.91%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.87%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.51%	96.77%
CHEMBL2996	Q05655	Protein kinase C delta	84.41%	97.79%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.39%	83.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.24%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.19%	85.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.80%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.05%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.88%	97.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.34%	83.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.03%	96.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.86%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.00%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.92%	90.71%
CHEMBL205	P00918	Carbonic anhydrase II	80.30%	98.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 443830
• LOTUS: LTS0241471
• wikiData: Q27114109