Sculponeatin D

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	81270274-18ab-416e-82a4-30bafc9de10a
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name	(1S,4S,6S,8R,9S,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILES (Canonical)	CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C
SMILES (Isomeric)	CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
InChI	InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,19+,20-/m1/s1
InChI Key	MQOJPNKACWKUGI-UJBBOIRVSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₆O₆
Molecular Weight	362.40 g/mol
Exact Mass	362.17293854 g/mol
Topological Polar Surface Area (TPSA)	93.10 Å²
XlogP	1.80

Synonyms

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Isodonin

Isodonine

NSC 526961

BRN 0047118

NSC526961

4-18-00-03114 (Beilstein Handbook Reference)

5H-5a,8-Methano-11H-cyclohepta(c)furo(3,4-e)(1)benzopyran-5,6(7H)-dione, decahydro-2,13-dihydroxy-1,1-dimethyl-7-methylene-, (2S,3as,5as,7R,8R,10aS,10bS,13R,13aR)-

5H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione, decahydro-2,13-dihydroxy-1,1-dimethyl-7-methylene-, (2S,3aS,5aS,8R,10aS,10bS,13S,13aR)-

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
CHEMBL3137262	O60341	LSD1/CoREST complex	93.72%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.86%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.82%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.44%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	85.05%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.49%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.73%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.23%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.07%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.71%	97.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.64%	85.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.15%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

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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