Territrem C

Details

• Internal ID: fba93119-dd84-4082-8524-3f9f4f8e02ab
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,2S,7R,10R)-1,7-dihydroxy-14-(4-hydroxy-3,5-dimethoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
• SMILES (Canonical): CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)C)O)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)(C(=O)C=CC3(C)C)C)O
• InChI: InChI=1S/C28H32O9/c1-24(2)8-7-21(29)26(4)27(24,32)10-9-25(3)28(26,33)14-16-18(37-25)13-17(36-23(16)31)15-11-19(34-5)22(30)20(12-15)35-6/h7-8,11-13,30,32-33H,9-10,14H2,1-6H3/t25-,26+,27-,28-/m1/s1
• InChI Key: FTTNXWIFPFEOQT-JUDWXZBOSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₉
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.20463259 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.50

Synonyms

• 89020-33-7
• CHEMBL3632858
• SCHEMBL24210601
• DTXSID60897216
• BDBM50130204
• 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,5-dimethoxy-4-hydroxyphenyl)-4H,11H-naphtho(2.1-b)pyrano(3,4-e)pyran-1,11(5H)-dione
• 4H,11H-Naphtho(2,1-b)pyrano(3,4-e)pyran-1,11(5H)-dione, 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-4,4,6a,12b-tetramethyl-, (4aR-(4a-alpha,6a-beta,12a-alpha,12b-beta))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL220	P22303	Acetylcholinesterase	6.8 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.40%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.23%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.51%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.26%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.77%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.06%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.23%	93.99%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.21%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.74%	99.15%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.73%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.31%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 160306
• LOTUS: LTS0055384
• wikiData: Q82873287