(14-Hydroxy-5,5,9,14-tetramethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

Details

• Internal ID: bf99c06b-4ec9-48f1-a46d-9f29daad8b9a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (14-hydroxy-5,5,9,14-tetramethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4(C)O)C
• SMILES (Isomeric): CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4(C)O)C
• InChI: InChI=1S/C22H36O3/c1-14(23)25-18-9-10-20(4)16(19(18,2)3)8-11-22-12-15(6-7-17(20)22)21(5,24)13-22/h15-18,24H,6-13H2,1-5H3
• InChI Key: ODNWYCSHXNROPY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6515	65.15%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8098	80.98%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6191	61.91%
P-glycoprotein inhibitior	-	0.6969	69.69%
P-glycoprotein substrate	-	0.8256	82.56%
CYP3A4 substrate	+	0.6957	69.57%
CYP2C9 substrate	+	0.5528	55.28%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.8880	88.80%
CYP2C9 inhibition	-	0.5469	54.69%
CYP2C19 inhibition	-	0.7434	74.34%
CYP2D6 inhibition	-	0.9700	97.00%
CYP1A2 inhibition	-	0.8230	82.30%
CYP2C8 inhibition	-	0.7456	74.56%
CYP inhibitory promiscuity	-	0.9650	96.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6364	63.64%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8031	80.31%
Skin irritation	+	0.6572	65.72%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5792	57.92%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.8301	83.01%
skin sensitisation	-	0.6919	69.19%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5881	58.81%
Acute Oral Toxicity (c)	III	0.5438	54.38%
Estrogen receptor binding	+	0.8898	88.98%
Androgen receptor binding	+	0.5329	53.29%
Thyroid receptor binding	+	0.5668	56.68%
Glucocorticoid receptor binding	+	0.7573	75.73%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	+	0.5217	52.17%
Honey bee toxicity	-	0.7231	72.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9880	98.80%

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	96.09%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.84%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.58%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.43%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.36%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.47%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.08%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.54%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.16%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.75%	97.09%

Plants that contains it

• Ichthyothere terminalis

Cross-Links

• PubChem: 163033838
• LOTUS: LTS0057913
• wikiData: Q105189948