methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate

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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	156bdd6c-2cd1-4fe5-abc6-be02d1765271
Taxonomy	Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
IUPAC Name	methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate
SMILES (Canonical)	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
SMILES (Isomeric)	CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
InChI	InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26+,42-28?,43-29?,44-28?,45-30?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1
InChI Key	DQVGVYRSVYCJRR-AXRVZGOCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₅H₇₄N₄O₅
Molecular Weight	871.20 g/mol
Exact Mass	870.56592147 g/mol
Topological Polar Surface Area (TPSA)	127.00 Å²
XlogP	14.20

Synonyms

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There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	96.66%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.29%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.19%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.49%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	94.39%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.90%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.64%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.01%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.25%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.59%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.22%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.00%	95.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.14%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.66%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.37%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.24%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.16%	91.24%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.55%	97.53%
CHEMBL1907	P15144	Aminopeptidase N	82.82%	93.31%
CHEMBL2885	P07451	Carbonic anhydrase III	82.12%	87.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Agastache foeniculum

Ajuga taiwanensis

Anthoceros punctatus

Aristolochia kaempferi