CID 3075475

Details

• Internal ID: 0b8dd28c-9e4c-43f0-8c8b-876935b78661
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (15S,18S)-2,9-dihydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone
• SMILES (Canonical): CC1C(CCC(O1)OC23COC4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
• SMILES (Isomeric): C[C@H]1[C@H](CC[C@@H](O1)O[C@@]23CO[C@@]4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
• InChI: InChI=1S/C28H27NO12/c1-11-15(30)4-5-18(39-11)41-26-10-38-27(37-3)8-17(32)40-28(26,27)24(35)21-13(23(26)34)6-12-7-16(31)20-14(19(12)22(21)33)9-29(2)25(20)36/h6-7,11,15,18,30-31,33H,4-5,8-10H2,1-3H3/t11-,15-,18-,26+,27-,28?/m0/s1
• InChI Key: XFQJOLWXLJXJSV-JESNWKQSSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₇NO₁₂
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.15332530 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 0.90

Synonyms

• 182234-02-2
• (15S,18S)-2,9-Dihydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone
• 2H,5H-Furo(2'',3'':3',5')furo(3',4':6,7)naphth(2,3-e)isoindole-2,6,10,14(5aH)-tetrone, 3,3a,11,12-tetrahydro-9,13-dihydroxy-3a-methoxy-11-methyl-5a-((tetrahydro-5-hydroxy-6-2H-pyran-2-yl)oxy)-
• DTXSID30939551
• 9,13-Dihydroxy-5a-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3a-methoxy-11-methyl-3,3a,11,12-tetrahydro-2H,5H-furo[2'',3'':4',5']furo[3',4':6,7]naphtho[2,3-e]isoindole-2,6,10,14(5aH)-tetrone

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	99.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.25%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.56%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.11%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.84%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.19%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.97%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.74%	94.42%
CHEMBL4208	P20618	Proteasome component C5	87.69%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.60%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.28%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.40%	92.94%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.35%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.10%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.06%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	84.61%	91.49%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.07%	85.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.91%	93.65%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.24%	95.53%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.09%	89.34%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.18%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.59%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.88%	96.77%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.35%	93.03%
CHEMBL2056	P21728	Dopamine D1 receptor	80.13%	91.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.04%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3075475
• LOTUS: LTS0125908
• wikiData: Q105327194