(3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,9a,10-hexahydro-1H-benzo[f]azulen-10-yl) acetate

Details

• Internal ID: e55cb677-251b-443a-9474-aca3aef1b589
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,9a,10-hexahydro-1H-benzo[f]azulen-10-yl) acetate
• InChI: InChI=1S/C22H34O3/c1-14(2)22(24)13-12-21(6)17(22)9-11-20(5)10-7-8-15(3)18(20)19(21)25-16(4)23/h7-8,10,14,17-19,24H,9,11-13H2,1-6H3
• InChI Key: WCKXPHIESPABID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6888	68.88%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8089	80.89%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8034	80.34%
P-glycoprotein inhibitior	-	0.6610	66.10%
P-glycoprotein substrate	-	0.7702	77.02%
CYP3A4 substrate	+	0.6452	64.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.8662	86.62%
CYP2C9 inhibition	-	0.5885	58.85%
CYP2C19 inhibition	-	0.6952	69.52%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.7617	76.17%
CYP2C8 inhibition	-	0.6186	61.86%
CYP inhibitory promiscuity	-	0.9020	90.20%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5510	55.10%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9735	97.35%
Skin irritation	+	0.6987	69.87%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7783	77.83%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5115	51.15%
skin sensitisation	+	0.4860	48.60%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6019	60.19%
Acute Oral Toxicity (c)	III	0.5312	53.12%
Estrogen receptor binding	+	0.7548	75.48%
Androgen receptor binding	-	0.4886	48.86%
Thyroid receptor binding	+	0.6015	60.15%
Glucocorticoid receptor binding	+	0.7079	70.79%
Aromatase binding	-	0.4876	48.76%
PPAR gamma	-	0.4945	49.45%
Honey bee toxicity	-	0.7813	78.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6705	67.05%
Fish aquatic toxicity	+	0.9927	99.27%

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	96.30%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.35%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	85.54%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.39%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.25%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.45%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.76%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.45%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.70%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052169
• LOTUS: LTS0186682
• wikiData: Q105301849