3,13,15,25,35,37-Hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ea16618a-77eb-479c-855e-76af705f4716
Taxonomy	Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name	3,13,15,25,35,37-hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
SMILES (Canonical)	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC
SMILES (Isomeric)	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC
InChI	InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3
InChI Key	RJVBVECTCMRNFG-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇₈H₁₃₂O₂₀
Molecular Weight	1389.90 g/mol
Exact Mass	1388.93119660 g/mol
Topological Polar Surface Area (TPSA)	288.00 Å²
XlogP	10.50

Synonyms

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95927-67-6

CID 6436221

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.46%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.13%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.36%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.40%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.79%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.43%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.71%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.31%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.29%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.08%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	80.00%	97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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