(5,5,9-Trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

Details

• Internal ID: f54d094c-9e29-4ffd-84ef-bc1e548a8286
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4=C)C
• SMILES (Isomeric): CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4=C)C
• InChI: InChI=1S/C22H34O2/c1-14-12-22-11-8-17-20(3,4)19(24-15(2)23)9-10-21(17,5)18(22)7-6-16(14)13-22/h16-19H,1,6-13H2,2-5H3
• InChI Key: GNRGRODVZNKACB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₂
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6687	66.87%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6327	63.27%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8849	88.49%
OATP1B3 inhibitior	-	0.2588	25.88%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6657	66.57%
P-glycoprotein inhibitior	-	0.5916	59.16%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	+	0.6726	67.26%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.7506	75.06%
CYP2C9 inhibition	-	0.8423	84.23%
CYP2C19 inhibition	+	0.7331	73.31%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.8018	80.18%
CYP2C8 inhibition	-	0.6925	69.25%
CYP inhibitory promiscuity	-	0.8317	83.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5036	50.36%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.6785	67.85%
Skin irritation	+	0.5501	55.01%
Skin corrosion	-	0.9789	97.89%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4587	45.87%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.8322	83.22%
skin sensitisation	+	0.6176	61.76%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5687	56.87%
Acute Oral Toxicity (c)	III	0.7726	77.26%
Estrogen receptor binding	+	0.8068	80.68%
Androgen receptor binding	+	0.5233	52.33%
Thyroid receptor binding	+	0.6239	62.39%
Glucocorticoid receptor binding	+	0.7812	78.12%
Aromatase binding	+	0.6719	67.19%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7515	75.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5150	51.50%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.96%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.03%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.27%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	88.72%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.86%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.05%	96.77%

Plants that contains it

• Xylopia aromatica

Cross-Links

• PubChem: 14109723
• LOTUS: LTS0132058
• wikiData: Q105013146