Macrotermycin D

Details

• Internal ID: b9352ed8-97ee-4366-afe4-dde2320846f8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1R,2S,6R,7S,8R,9S,12S,13Z,15Z,17R,18S,19E)-17-[(2R,3S,4S,5S)-3-amino-4,5-dihydroxyoxan-2-yl]oxy-7,8,18-trihydroxy-6,18-dimethyl-4-azatricyclo[10.8.0.02,9]icosa-10,13,15,19-tetraen-3-one
• SMILES (Canonical): CC1CNC(=O)C2C(C=CC3C2C=CC(C(C=CC=C3)OC4C(C(C(CO4)O)O)N)(C)O)C(C1O)O
• SMILES (Isomeric): C[C@@H]1CNC(=O)[C@@H]2[C@H](C=C[C@H]\3[C@H]2/C=C/[C@]([C@@H](/C=C\C=C3)O[C@@H]4[C@H]([C@@H]([C@H](CO4)O)O)N)(C)O)[C@H]([C@H]1O)O
• InChI: InChI=1S/C26H38N2O8/c1-13-11-28-24(33)19-15-9-10-26(2,34)18(36-25-20(27)23(32)17(29)12-35-25)6-4-3-5-14(15)7-8-16(19)22(31)21(13)30/h3-10,13-23,25,29-32,34H,11-12,27H2,1-2H3,(H,28,33)/b5-3-,6-4-,10-9+/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22-,23-,25-,26+/m1/s1
• InChI Key: VRCIDHYGIVVYPC-ANKDQCDJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈N₂O₈
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.26281617 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -1.40

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	98.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.27%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.75%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.70%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.77%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.99%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.08%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.92%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.75%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.16%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.00%	97.25%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.94%	94.42%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.44%	93.04%
CHEMBL2581	P07339	Cathepsin D	82.06%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.23%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.22%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591053
• LOTUS: LTS0080763
• wikiData: Q105291667