Hitachimycin

Details

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	90e5fa67-987e-443d-89d5-d3818df433e5
Taxonomy	Phenylpropanoids and polyketides > Macrolactams
IUPAC Name	(2Z,4E,6E,12E)-16,20-dihydroxy-21-methoxy-3-methyl-10-phenyl-9-azabicyclo[17.3.0]docosa-2,4,6,12,19-pentaene-8,18-dione
SMILES (Canonical)	CC1=CC2CC(C(=C2C(=O)CC(CCC=CCC(NC(=O)C=CC=C1)C3=CC=CC=C3)O)O)OC
SMILES (Isomeric)	C/C/1=C/C2CC(C(=C2C(=O)CC(CC/C=C/CC(NC(=O)/C=C\C=C1)C3=CC=CC=C3)O)O)OC
InChI	InChI=1S/C29H35NO5/c1-20-11-9-10-16-27(33)30-24(21-12-5-3-6-13-21)15-8-4-7-14-23(31)19-25(32)28-22(17-20)18-26(35-2)29(28)34/h3-6,8-13,16-17,22-24,26,31,34H,7,14-15,18-19H2,1-2H3,(H,30,33)/b8-4+,11-9+,16-10+,20-17-
InChI Key	PLQKHNPZPRTISL-ITRAFUHISA-N
Popularity	12 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₃₅NO₅
Molecular Weight	477.60 g/mol
Exact Mass	477.25152322 g/mol
Topological Polar Surface Area (TPSA)	95.90 Å²
XlogP	4.00

Synonyms

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NSC343256

(2Z,4E,6E,12E)-16,20-dihydroxy-21-methoxy-3-methyl-10-phenyl-9-azabicyclo[17.3.0]docosa-2,4,6,12,19-pentaene-8,18-dione

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.95%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.99%	94.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.41%	93.03%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	87.55%	88.84%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.08%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.92%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.63%	90.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.44%	96.39%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.36%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.13%	94.08%
CHEMBL2056	P21728	Dopamine D1 receptor	80.59%	91.00%

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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