[(1S,13S,15S,18S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	7ed19303-c9dc-4d4e-b064-01a79e758d2b
Taxonomy	Alkaloids and derivatives > Amaryllidaceae alkaloids > Crinine- and Haemanthamine-type amaryllidaceae alkaloids
IUPAC Name	[(1S,13S,15S,18S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
SMILES (Canonical)	CC(=O)OC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O
SMILES (Isomeric)	CC(=O)O[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2CC4=CC5=C(C=C34)OCO5)O
InChI	InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16+,17-,18+/m1/s1
InChI Key	NWAYYOQRSAEORM-IUHNQTRMSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₉NO₅
Molecular Weight	329.30 g/mol
Exact Mass	329.12632271 g/mol
Topological Polar Surface Area (TPSA)	68.20 Å²
XlogP	1.30

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.95%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.69%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	97.61%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	90.68%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.36%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.32%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.43%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.25%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.10%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.20%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.63%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.46%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.56%	89.50%

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.

Brunsvigia josephinae