Kulactone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	6bf2619e-1343-4282-bc74-e9f26ea87bc7
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
SMILES (Canonical)	CC(=CCCC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C)OC1=O)C
SMILES (Isomeric)	CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)OC1=O)C
InChI	InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1
InChI Key	ZIVZDNPCRURPNL-QCWHEMHRSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₀H₄₄O₃
Molecular Weight	452.70 g/mol
Exact Mass	452.32904526 g/mol
Topological Polar Surface Area (TPSA)	43.40 Å²
XlogP	6.90
Atomic LogP (AlogP)	7.06
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

Top

22611-36-5

CHEMBL464664

HY-N9343

AKOS040760507

CS-0159491

(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.5618	56.18%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7593	75.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8504	85.04%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.9597	95.97%
P-glycoprotein inhibitior	+	0.7933	79.33%
P-glycoprotein substrate	-	0.6679	66.79%
CYP3A4 substrate	+	0.6661	66.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.6498	64.98%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.6911	69.11%
CYP2D6 inhibition	-	0.9475	94.75%
CYP1A2 inhibition	-	0.7492	74.92%
CYP2C8 inhibition	+	0.4723	47.23%
CYP inhibitory promiscuity	-	0.7217	72.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9402	94.02%
Skin irritation	+	0.5241	52.41%
Skin corrosion	-	0.9040	90.40%
Ames mutagenesis	-	0.6236	62.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6452	64.52%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.5860	58.60%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.8213	82.13%
Estrogen receptor binding	+	0.8052	80.52%
Androgen receptor binding	+	0.7383	73.83%
Thyroid receptor binding	+	0.7482	74.82%
Glucocorticoid receptor binding	+	0.8754	87.54%
Aromatase binding	+	0.6904	69.04%
PPAR gamma	+	0.7068	70.68%
Honey bee toxicity	-	0.7821	78.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Top

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	96.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.52%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.52%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.11%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL204	P00734	Thrombin	85.35%	96.01%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.18%	89.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.45%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.51%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.44%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.41%	85.30%

Plants that contains it

Top

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.