Sekisanin

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	8796db28-6222-4af4-b9f5-db8c95433298
Taxonomy	Alkaloids and derivatives > Amaryllidaceae alkaloids > Tazettine-type amaryllidaceae alkaloids
IUPAC Name	(1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol
SMILES (Canonical)	CN1CC2(C3(C1CC(C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O
SMILES (Isomeric)	CN1C[C@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O
InChI	InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18+/m1/s1
InChI Key	YLWAQARRNQVEHD-IEGACIPQSA-N
Popularity	21 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₂₁NO₅
Molecular Weight	331.40 g/mol
Exact Mass	331.14197277 g/mol
Topological Polar Surface Area (TPSA)	60.40 Å²
XlogP	1.00

Synonyms

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Sekisanin

507-79-9

NSC652297

(1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol

(3S,4aS,6aR,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-8H-[1,3]dioxolo[4',5':6,7]isochromeno[3,4-c]indol-6a(3H)-ol

8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,13bS)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.00%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.92%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.37%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.17%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.07%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.58%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.56%	89.50%
CHEMBL2581	P07339	Cathepsin D	85.23%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.74%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.12%	90.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	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.

Hippeastrum glaucescens

Hippeastrum puniceum

Hymenocallis littoralis

Hymenocallis rotata

Lapiedra martinezii

Narcissus cantabricus

Narcissus confusus