(1R,4R,9R,10S)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

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	0874f1a9-d334-4c71-bb28-47a7ba37100a
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	(1R,4R,9R,10S)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILES (Canonical)	CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)O)C
SMILES (Isomeric)	C[C@]12[C@@H]3CC(C4C([C@@]3(C(C[C@@H]1C(CCC2O)(C)C)O)C(=O)C4=C)O)O
InChI	InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10?,11-,12+,13?,14?,15?,17?,19-,20+/m1/s1
InChI Key	NFENNPKUXFGPST-ODBWOQDGSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₀O₅
Molecular Weight	350.40 g/mol
Exact Mass	350.20932405 g/mol
Topological Polar Surface Area (TPSA)	98.00 Å²
XlogP	0.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.89%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.87%	96.38%
CHEMBL2581	P07339	Cathepsin D	86.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.29%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.50%	94.45%
CHEMBL1871	P10275	Androgen Receptor	81.19%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.69%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.61%	93.04%

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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