Rhodojaponin III

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	8e0cde94-a8a3-49b5-a453-de8820255dd4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids
IUPAC Name	(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
SMILES (Canonical)	CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C
SMILES (Isomeric)	C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O
InChI	InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
InChI Key	VUMZHZYKXUYIHM-GLHQSWFFSA-N
Popularity	18 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₂O₆
Molecular Weight	368.50 g/mol
Exact Mass	368.21988874 g/mol
Topological Polar Surface Area (TPSA)	114.00 Å²
XlogP	0.30

Synonyms

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26342-66-5

C7FEJ7QWQE

Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, (2beta,3beta,6beta,14R)-

2beta,3beta-epoxy-grayanotpxane-5beta,6beta,10alpha,14beta,16beta-pentol

UNII-C7FEJ7QWQE

CHEMBL3763486

DTXSID40949207

AKOS037514817

LMPR0104180003

AC-34546

There are more than 10 synonyms. If you wish to see them all click here.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.00%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.32%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.93%	95.93%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.68%	98.46%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.41%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.05%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.38%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	83.08%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.38%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.36%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.68%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.12%	86.33%

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.

Craibiodendron henryi

Elliottia paniculata

Rhododendron catawbiense

Rhododendron japonoheptamerum

Rhododendron molle