acompound

Showing entry for 3-Acetylbetulinic Acid

General Compound Information
BXGC Id	BXGC0044065
Compound Name	3-Acetylbetulinic Acid
Structure
Formula	C32H50O4
InchiKey	ACWNTJJUZAIOLW-BWXYOZBYSA-N
SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C
Inchi	InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23-,24+,25-,26+,29-,30+,31+,32-/m0/s1
IUPAC	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Molecular Weight	498.37
Pubchem Id	10300534
Chembl Id	CHEMBL312687

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

50103967

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT006384	Protein kinase C beta type	reviewed	Kinase	PRKCB	-	>150000	-	-
reviewed	BXGT012639	Protein kinase C epsilon type	reviewed	Kinase	PRKCE	-	>150000	-	-

CHEMBL

CHEMBL312687

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
Q02156	BXGT012639	Protein kinase C epsilon type	reviewed	Kinase	PRKCE	IC50	'>'	150000	nM
P05771	BXGT006384	Protein kinase C beta type	reviewed	Kinase	PRKCB	IC50	'>'	150000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00178	Spinach	Spinacia oleracea	Vegetables
BXGF00941	Clerodendrum infortunatum	Clerodendrum infortunatum	Medicinal Plant
BXGF02049	Angelica sinensis	Angelica sinensis	Medicinal Plant
BXGF02291	Primula denticulata	Primula denticulata	Medicinal Plant
BXGF02321	Campanula pendula	Campanula pendula	Others
BXGF02630	Euphorbia cattimandoo	Euphorbia cattimandoo	Others
BXGF02951	Arum montanum	Arum montanum	Others
BXGF03522	Euptelea polyandra	Euptelea polyandra	Medicinal Plant
BXGF03638	Turnera ulmifolia	Turnera ulmifolia	Medicinal Plant
BXGF03768	Teucrium cossonii	Teucrium cossonii	Others
BXGF04396	Dysosma pleiantha	Dysosma pleiantha	Others
BXGF04938	Achillea pratensis	Achillea pratensis	Others
BXGF05093	Eucalyptus campanulata	Eucalyptus campanulata	Others
BXGF05107	Cinnamomum pedunculatum	Cinnamomum pedunculatum	Others
BXGF05177	Alcea nudiflora	Alcea nudiflora	Others
BXGF05211	Boronia lanceolata	Boronia lanceolata	Others
BXGF05221	Corydalis crystallina	Corydalis crystallina	Others
BXGF05236	Ochradenus baccatus	Ochradenus baccatus	Human Edible Plant
BXGF05262	Chlorella pyrenoidosa	Chlorella pyrenoidosa	Others
BXGF05273	Plantago ovata	Plantago ovata	Medicinal Plant
BXGF05347	Lasianthus wallichii	Lasianthus wallichii	Others
BXGF05411	Mercurialis leiocarpa	Mercurialis leiocarpa	Others
BXGF05484	Thuja dolabrata	Thuja dolabrata	Others
BXGF05523	Rubus foliolosus	Rubus foliolosus	Human Edible Plant
BXGF05546	Lomandra hastilis	Lomandra hastilis	Others
BXGF05588	Acacia lemmoni	Acacia lemmoni	Others
BXGF05628	Podocarpus sellowii	Podocarpus sellowii	Others
BXGF05646	Neolitsea sericea	Neolitsea sericea	Medicinal Plant
BXGF05706	Anaphalis margaritacea	Anaphalis margaritacea	Medicinal Plant
BXGF05794	Capparis angulata	Capparis angulata	Others
BXGF05832	Hemiphragma heterophyllum	Hemiphragma heterophyllum	Medicinal Plant
BXGF05879	Klaseopsis chinensis	Klaseopsis chinensis	Others
BXGF05941	Chloranthus holostegius	Chloranthus holostegius	Others
BXGF06153	Carissa spinarum	Carissa spinarum	Medicinal Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}