Putranjivadione

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	e7bfc1b4-c0c9-45da-8762-19386780872d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione
SMILES (Canonical)	CC1C(=O)CCC2C1(CC(=O)C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
SMILES (Isomeric)	CC1C(=O)CCC2C1(CC(=O)C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
InChI	InChI=1S/C30H48O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19,22-24H,9-18H2,1-8H3
InChI Key	GPIWSGIAALYKPX-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₂
Molecular Weight	440.70 g/mol
Exact Mass	440.365430770 g/mol
Topological Polar Surface Area (TPSA)	34.10 Å²
XlogP	8.20

Synonyms

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D:A-Friedooleanane-3,7-dione

GPIWSGIAALYKPX-UHFFFAOYSA-N

4,4a,6b,8a,11,11,12b,14a-Octamethyloctadecahydro-3,6(2H,4H)-picenedione #

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.28%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	91.25%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.55%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.94%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.41%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.35%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.72%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.09%	99.23%
CHEMBL1871	P10275	Androgen Receptor	82.07%	96.43%
CHEMBL1902	P62942	FK506-binding protein 1A	81.68%	97.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.24%	96.77%

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.

Camellia crassicolumna

Drypetes tessmanniana

Euonymus laxiflorus

Putranjiva roxburghii