(1S,2S,8R,9S,11R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

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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	fc332d7b-feeb-4229-814d-af8663d1cb27
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	(1S,2S,8R,9S,11R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILES (Canonical)	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
SMILES (Isomeric)	CC1(CCC([C@]23[C@@H]1C([C@]([C@]45[C@H]2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
InChI	InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12?,13+,15?,16?,18+,19-,20+/m0/s1
InChI Key	SDHTXBWLVGWJFT-RPBPHXRPSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₈O₆
Molecular Weight	364.40 g/mol
Exact Mass	364.18858861 g/mol
Topological Polar Surface Area (TPSA)	107.00 Å²
XlogP	0.10

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	95.78%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.35%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.38%	96.77%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.56%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.35%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.97%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.93%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.87%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.74%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.27%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%

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.