Bartogenic acid

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	c4db69d0-63a7-4cc8-a339-ea59349d1c39
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(2R,3R,4S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1O)C)C(=O)O)C
SMILES (Isomeric)	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI	InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1
InChI Key	BBJQJXRZAZWPBL-SOTYDYGCSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₆O₇
Molecular Weight	518.70 g/mol
Exact Mass	518.32435380 g/mol
Topological Polar Surface Area (TPSA)	135.00 Å²
XlogP	4.40

Synonyms

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CHEMBL551967

SCHEMBL5799900

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	94.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.69%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.95%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.84%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.39%	94.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.07%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.38%	93.00%

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.

Barringtonia asiatica

Barringtonia racemosa

Ilex hainanensis

Miconia traillii

Rubus pungens