Simplexin

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	8734c63f-445e-4213-81e0-fc8b2e4e28cb
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name	(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
SMILES (Canonical)	CCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
SMILES (Isomeric)	CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
InChI	InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
InChI Key	JAQJQYMDHBSCKO-JDVVNZBPSA-N
Popularity	24 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₄O₈
Molecular Weight	532.70 g/mol
Exact Mass	532.30361836 g/mol
Topological Polar Surface Area (TPSA)	118.00 Å²
XlogP	4.50

Synonyms

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Wikstrotoxin D

Pimelea factor P1

1404-62-2

CCRIS 707

UNII-9QZ71FI0LO

BRN 1673551

9QZ71FI0LO

6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-

Daphnopsis factor R3

CHEMBL444290

There are more than 10 synonyms. If you wish to see them all click here.

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	97.42%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	96.42%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	95.79%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.47%	96.61%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.27%	94.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.02%	96.90%
CHEMBL1951	P21397	Monoamine oxidase A	87.30%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.48%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.00%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.93%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.24%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.18%	86.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.07%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.27%	92.32%
CHEMBL1937	Q92769	Histone deacetylase 2	82.09%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.88%	92.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.81%	96.00%

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.

Daphne genkwa

Pimelea simplex

Stellera chamaejasme

Wikstroemia monticola