Moronic 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	612365f7-3660-45a3-837b-36f7c9f67554
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
SMILES (Canonical)	CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C
SMILES (Isomeric)	C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O
InChI	InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
InChI Key	UMYJVVZWBKIXQQ-QALSDZMNSA-N
Popularity	25 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₆O₃
Molecular Weight	454.70 g/mol
Exact Mass	454.34469533 g/mol
Topological Polar Surface Area (TPSA)	54.40 Å²
XlogP	7.40

Synonyms

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6713-27-5

Moronicacid

3-Oxoolean-18-en-28-oic acid

(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

XW8W7HC4JK

MLS000563430

CHEBI:30815

SMR000232278

AMBRONIC ACID

UNII-XW8W7HC4JK

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
CHEMBL4903	P24666	Low molecular weight phosphotyrosine protein phosphatase	27400 nM 20600 nM	IC50 IC50	PMID: 21453996 PMID: 21453996
CHEMBL5162	Q6W5P4	Neuropeptide S receptor	10000 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	11.2 nM 11.2 nM	Potency Potency	via Super-PRED via CMAUP
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	13200 nM 13200 nM	IC50 IC50	PMID: 26961283 PMID: 21453996
CHEMBL3521	P10586	Receptor-type tyrosine-protein phosphatase F (LAR)	45600 nM	IC50	PMID: 21453996
CHEMBL1293232	Q16637	Survival motor neuron protein	5011.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.92%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.34%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.31%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.50%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.95%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.93%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.71%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.43%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.13%	97.09%

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.

Cedrela salvadorensis

Chisocheton macrophyllus

Chrysojasminum humile

Coccinia grandis

Croton betulaster

Euonymus atropurpureus

Festuca versuta

Galium latoramosum