10-Hydroxyphaeophorbide

Details

• Internal ID: a8fe7f34-d296-4e78-8c97-4aebcab06e0c
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: 3-[(3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
• SMILES (Canonical): CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)(C(=O)OC)O)O)C)C
• SMILES (Isomeric): CCC1=C(C2=NC1=CC3=C(C4=C([C@@](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)(C(=O)OC)O)O)C)C
• InChI: InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,38,42,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1
• InChI Key: AGVWUSXOLCAMND-FHCXDJKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆N₄O₆
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.26348488 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 2.00

Synonyms

• (10S)-Hydroxypheophorbide a
• CHEMBL499969

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.80%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.38%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.90%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.83%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.34%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.50%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.14%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.36%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	82.12%	89.63%
CHEMBL255	P29275	Adenosine A2b receptor	80.63%	98.59%

Plants that contains it

• Isatis tinctoria

Cross-Links

• PubChem: 135474498
• LOTUS: LTS0218361
• wikiData: Q104392394