(11R,12S,15S)-11-bromo-12,21-dihydroxy-15-(2-hydroxypropan-2-yl)-4,12-dimethyl-7-methylidene-16-oxatricyclo[16.3.1.03,8]docosa-1(21),3,18(22),19-tetraen-17-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	70f03f1c-6a64-486d-a011-496d08b67f8a
Taxonomy	Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name	(11R,12S,15S)-11-bromo-12,21-dihydroxy-15-(2-hydroxypropan-2-yl)-4,12-dimethyl-7-methylidene-16-oxatricyclo[16.3.1.03,8]docosa-1(21),3,18(22),19-tetraen-17-one
SMILES (Canonical)	CC1=C2CC3=C(C=CC(=C3)C(=O)OC(CCC(C(CCC2C(=C)CC1)Br)(C)O)C(C)(C)O)O
SMILES (Isomeric)	CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]([C@@H](CCC2C(=C)CC1)Br)(C)O)C(C)(C)O)O
InChI	InChI=1S/C27H37BrO5/c1-16-6-7-17(2)21-15-19-14-18(8-10-22(19)29)25(30)33-24(26(3,4)31)12-13-27(5,32)23(28)11-9-20(16)21/h8,10,14,20,23-24,29,31-32H,1,6-7,9,11-13,15H2,2-5H3/t20?,23-,24+,27+/m1/s1
InChI Key	LWYZNBXETNJHDW-OBWQYEKRSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₃₇BrO₅
Molecular Weight	521.50 g/mol
Exact Mass	520.18244 g/mol
Topological Polar Surface Area (TPSA)	87.00 Å²
XlogP	4.30

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	99.17%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.03%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.03%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.05%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.79%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.83%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.53%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.51%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.50%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	87.73%	89.63%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.93%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.74%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.85%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.03%	93.04%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.76%	93.99%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.73%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.81%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	81.14%	91.49%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.71%	95.53%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.43%	96.21%
CHEMBL1907	P15144	Aminopeptidase N	80.24%	93.31%
CHEMBL259	P32245	Melanocortin receptor 4	80.11%	95.38%

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.

Carphochaete bigelovii

Hymenopappus scabiosaeus

Liatris provincialis

Mikania haenkeana