Porphyroxine

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	ccccf279-5390-4cf2-a0bb-dafaf4e776a2
Taxonomy	Alkaloids and derivatives > Rhoeadine alkaloids
IUPAC Name	11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol
SMILES (Canonical)	COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O
SMILES (Isomeric)	COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O
InChI	InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3
InChI Key	YLUOVOKBMSLYGX-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₁NO₆
Molecular Weight	371.40 g/mol
Exact Mass	371.13688739 g/mol
Topological Polar Surface Area (TPSA)	78.40 Å²
XlogP	1.70

Synonyms

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(6alpha)-2,8beta-Dimethoxy-10,11-[methylenebis(oxy)]rheadan-3-ol

18104-24-0

YLUOVOKBMSLYGX-UHFFFAOYSA-N

10,14-Dimethoxy-5b,6,7,8,12b,14-hexahydro[1,3]dioxolo[4',5':7,8]isochromeno[3,4-a][3]benzazepin-11-ol #

11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

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	98.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.77%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.70%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.40%	97.09%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	91.84%	82.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.39%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.08%	92.62%
CHEMBL2535	P11166	Glucose transporter	89.95%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.58%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.09%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.05%	96.77%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.29%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL3438	Q05513	Protein kinase C zeta	83.11%	88.48%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.69%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	82.65%	91.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.18%	91.79%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.97%	96.39%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.74%	93.40%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.47%	100.00%

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.

Papaver somniferum subsp. setigerum