3-Hydroxy-15-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,8.012,16]octadec-1(18)-en-14-one

Details

• Internal ID: 7ec0f0a9-667e-4656-86ec-e5a31f713301
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-hydroxy-15-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.7.0.03,8.012,16]octadec-1(18)-en-14-one
• SMILES (Canonical): CC(CC(=O)CC(C)(C)O)C1C(=O)CC2(C1(CC=C3C2CCC4C(C(CCC4(C3)O)OC5C(C(C(CO5)O)O)O)(C)C)C)C
• SMILES (Isomeric): CC(CC(=O)CC(C)(C)O)C1C(=O)CC2(C1(CC=C3C2CCC4C(C(CCC4(C3)O)OC5C(C(C(CO5)O)O)O)(C)C)C)C
• InChI: InChI=1S/C35H56O9/c1-19(14-21(36)16-31(2,3)41)27-23(37)17-34(7)22-8-9-25-32(4,5)26(44-30-29(40)28(39)24(38)18-43-30)11-13-35(25,42)15-20(22)10-12-33(27,34)6/h10,19,22,24-30,38-42H,8-9,11-18H2,1-7H3
• InChI Key: QOBLNULJOJPLNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₉
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.39243336 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9059	90.59%
Caco-2	-	0.8229	82.29%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8512	85.12%
OATP2B1 inhibitior	-	0.5791	57.91%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.8848	88.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6850	68.50%
BSEP inhibitior	-	0.5964	59.64%
P-glycoprotein inhibitior	+	0.7219	72.19%
P-glycoprotein substrate	+	0.5736	57.36%
CYP3A4 substrate	+	0.7196	71.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.8550	85.50%
CYP2C9 inhibition	-	0.6675	66.75%
CYP2C19 inhibition	-	0.8665	86.65%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.8160	81.60%
CYP2C8 inhibition	+	0.5989	59.89%
CYP inhibitory promiscuity	-	0.9336	93.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6981	69.81%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9311	93.11%
Skin irritation	+	0.5172	51.72%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7614	76.14%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5721	57.21%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8135	81.35%
Acute Oral Toxicity (c)	III	0.5544	55.44%
Estrogen receptor binding	+	0.7336	73.36%
Androgen receptor binding	+	0.7085	70.85%
Thyroid receptor binding	-	0.5249	52.49%
Glucocorticoid receptor binding	+	0.6400	64.00%
Aromatase binding	+	0.6712	67.12%
PPAR gamma	+	0.6361	63.61%
Honey bee toxicity	-	0.7131	71.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9876	98.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.09%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.88%	96.77%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL325	Q13547	Histone deacetylase 1	91.85%	95.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.19%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.60%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	88.41%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.26%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.70%	97.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.22%	90.93%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.44%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.01%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.95%	92.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.94%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.06%	85.31%
CHEMBL5028	O14672	ADAM10	83.40%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.83%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.49%	93.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.41%	95.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.37%	100.00%

Plants that contains it

• Actaea podocarpa

Cross-Links

• PubChem: 162948844
• LOTUS: LTS0031261
• wikiData: Q105224777