(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10.0^{4,9]hexadecan-15-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e9e2579d-3194-45d2-8eda-c898cb9fda71
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILES (Canonical)	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)O)C
SMILES (Isomeric)	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)O)C
InChI	InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3
InChI Key	VSDVMWBRICFVRW-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₀O₄
Molecular Weight	334.40 g/mol
Exact Mass	334.21440943 g/mol
Topological Polar Surface Area (TPSA)	77.80 Å²
XlogP	2.00

Synonyms

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There are no found synonyms.

2D Structure

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$2D Structure of (1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10.0^{4,9]hexadecan-15-one$

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.82%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.88%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.96%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	80.79%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.77%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%

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.