(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene

Details

• Internal ID: 0980c966-ed52-447d-b51f-157458d07bfb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
• InChI: InChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26+,27+,30-,31+,32-/m0/s1
• InChI Key: IQZGFOPYNPSWQZ-QCZAJXAOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₂
• Molecular Weight: 470.80 g/mol
• Exact Mass: 470.412380961 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 8.45
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5183	51.83%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6085	60.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	+	0.9728	97.28%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4698	46.98%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7876	78.76%
CYP3A4 substrate	+	0.6396	63.96%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7129	71.29%
CYP3A4 inhibition	-	0.7681	76.81%
CYP2C9 inhibition	-	0.7767	77.67%
CYP2C19 inhibition	+	0.5292	52.92%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.8105	81.05%
CYP2C8 inhibition	-	0.5884	58.84%
CYP inhibitory promiscuity	-	0.7878	78.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8563	85.63%
Carcinogenicity (trinary)	Non-required	0.5413	54.13%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.6006	60.06%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7736	77.36%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6959	69.59%
skin sensitisation	+	0.5300	53.00%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6652	66.52%
Acute Oral Toxicity (c)	III	0.8028	80.28%
Estrogen receptor binding	+	0.7534	75.34%
Androgen receptor binding	+	0.6279	62.79%
Thyroid receptor binding	+	0.5790	57.90%
Glucocorticoid receptor binding	+	0.6920	69.20%
Aromatase binding	-	0.4849	48.49%
PPAR gamma	+	0.6230	62.30%
Honey bee toxicity	-	0.6467	64.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9833	98.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.49%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.91%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.26%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	91.74%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.07%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.82%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.79%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.59%	92.94%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	86.98%	85.49%
CHEMBL221	P23219	Cyclooxygenase-1	84.93%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.28%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	82.60%	97.79%
CHEMBL3524	P56524	Histone deacetylase 4	80.83%	92.97%

Plants that contains it

• Picea sitchensis

Cross-Links

• PubChem: 101280205
• LOTUS: LTS0248049
• wikiData: Q105118717