(1R,2S,3S,4R,7S,10S,11R)-11-hydroxy-1,3-dimethoxy-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-6-carbaldehyde

Details

• Internal ID: ed9bd3b8-b99f-4d1f-9519-49db59f032d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (1R,2S,3S,4R,7S,10S,11R)-11-hydroxy-1,3-dimethoxy-10-methyl-4-(2-methylprop-1-enyl)tricyclo[8.3.1.02,7]tetradec-5-ene-6-carbaldehyde
• InChI: InChI=1S/C22H34O4/c1-14(2)10-15-11-16(12-23)17-6-8-21(3)13-22(26-5,9-7-18(21)24)19(17)20(15)25-4/h10-12,15,17-20,24H,6-9,13H2,1-5H3/t15-,17-,18-,19+,20+,21+,22-/m1/s1
• InChI Key: FZXYEBOZWVGXJG-BWQBCRQUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6447	64.47%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7774	77.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8310	83.10%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6321	63.21%
BSEP inhibitior	-	0.5559	55.59%
P-glycoprotein inhibitior	-	0.6776	67.76%
P-glycoprotein substrate	-	0.6243	62.43%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8375	83.75%
CYP3A4 inhibition	-	0.7200	72.00%
CYP2C9 inhibition	-	0.5332	53.32%
CYP2C19 inhibition	-	0.5390	53.90%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.6693	66.93%
CYP2C8 inhibition	+	0.4606	46.06%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9648	96.48%
Skin irritation	+	0.5085	50.85%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8012	80.12%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6084	60.84%
skin sensitisation	-	0.6804	68.04%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4913	49.13%
Acute Oral Toxicity (c)	III	0.3804	38.04%
Estrogen receptor binding	+	0.8109	81.09%
Androgen receptor binding	+	0.6749	67.49%
Thyroid receptor binding	+	0.5652	56.52%
Glucocorticoid receptor binding	+	0.7081	70.81%
Aromatase binding	+	0.6294	62.94%
PPAR gamma	+	0.6850	68.50%
Honey bee toxicity	-	0.6584	65.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9864	98.64%

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	97.04%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.86%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.61%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.24%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.21%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.94%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.88%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.09%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.87%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.75%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162957175
• LOTUS: LTS0017704
• wikiData: Q105167236