4-[(6-Hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methoxy]-4-oxobutanoic acid

Details

• Internal ID: 60786c2b-d8bc-4f41-a12f-286deac867b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 4-[(6-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methoxy]-4-oxobutanoic acid
• InChI: InChI=1S/C24H36O5/c1-15-12-24-11-8-17-22(2,18(24)5-4-16(15)13-24)10-9-19(25)23(17,3)14-29-21(28)7-6-20(26)27/h16-19,25H,1,4-14H2,2-3H3,(H,26,27)
• InChI Key: QRCWTENDAKYOOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.5783	57.83%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8274	82.74%
OATP2B1 inhibitior	-	0.7096	70.96%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6193	61.93%
BSEP inhibitior	+	0.6042	60.42%
P-glycoprotein inhibitior	-	0.6011	60.11%
P-glycoprotein substrate	-	0.7208	72.08%
CYP3A4 substrate	+	0.6809	68.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.8468	84.68%
CYP2C9 inhibition	-	0.8115	81.15%
CYP2C19 inhibition	-	0.8962	89.62%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.8661	86.61%
CYP2C8 inhibition	+	0.4435	44.35%
CYP inhibitory promiscuity	-	0.9027	90.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6608	66.08%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.8465	84.65%
Skin irritation	+	0.5592	55.92%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6550	65.50%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6976	69.76%
skin sensitisation	-	0.8844	88.44%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7091	70.91%
Acute Oral Toxicity (c)	III	0.3545	35.45%
Estrogen receptor binding	+	0.6225	62.25%
Androgen receptor binding	-	0.4916	49.16%
Thyroid receptor binding	+	0.5665	56.65%
Glucocorticoid receptor binding	+	0.8222	82.22%
Aromatase binding	+	0.7179	71.79%
PPAR gamma	+	0.5205	52.05%
Honey bee toxicity	-	0.8372	83.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.55%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.80%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	88.40%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.12%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.17%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.83%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.19%	95.89%
CHEMBL5028	O14672	ADAM10	84.07%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.34%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.83%	100.00%

Plants that contains it

• Goodenia ramelii

Cross-Links

• PubChem: 3942281
• LOTUS: LTS0061691
• wikiData: Q105226204