Abieta-8(14),13(15)-dien-18-oic acid

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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	7766c08d-fcdd-4ec0-9694-8f2d5b91ec90
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name	1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILES (Canonical)	CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C
SMILES (Isomeric)	CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C
InChI	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)
InChI Key	KGMSWPSAVZAMKR-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₀O₂
Molecular Weight	302.50 g/mol
Exact Mass	302.224580195 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	5.10

Synonyms

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1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-

SCHEMBL2754764

DTXSID10859384

KGMSWPSAVZAMKR-UHFFFAOYSA-N

1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.))-

A7450

Abieta-8(14),13(15)-dien-18-oic acid #

(1R,4aR,4bS,10aR)-1,4a-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid

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	95.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.92%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.28%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.42%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.69%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	81.60%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.92%	100.00%
CHEMBL5028	O14672	ADAM10	80.19%	97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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