15-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

Details

• Internal ID: 7ac4d835-3103-42f5-8469-3e7935f429ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
• SMILES (Canonical): CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1O)C)C6(CCC(O6)C(C)(C)O)C)O)C)C
• SMILES (Isomeric): CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1O)C)C6(CCC(O6)C(C)(C)O)C)O)C)C
• InChI: InChI=1S/C30H50O4/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7)12-11-22(34-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)32/h18-23,31-33H,8-17H2,1-7H3
• InChI Key: LZARHQWKQIGYQA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	-	0.6301	63.01%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6039	60.39%
OATP2B1 inhibitior	-	0.5773	57.73%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.7665	76.65%
P-glycoprotein inhibitior	-	0.6678	66.78%
P-glycoprotein substrate	-	0.7346	73.46%
CYP3A4 substrate	+	0.6692	66.92%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.7024	70.24%
CYP3A4 inhibition	-	0.6923	69.23%
CYP2C9 inhibition	-	0.7292	72.92%
CYP2C19 inhibition	-	0.7062	70.62%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.6774	67.74%
CYP2C8 inhibition	-	0.5903	59.03%
CYP inhibitory promiscuity	-	0.8847	88.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5605	56.05%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9182	91.82%
Skin irritation	-	0.6080	60.80%
Skin corrosion	-	0.9114	91.14%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4011	40.11%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6591	65.91%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8486	84.86%
Acute Oral Toxicity (c)	III	0.3318	33.18%
Estrogen receptor binding	+	0.6995	69.95%
Androgen receptor binding	+	0.7300	73.00%
Thyroid receptor binding	+	0.6509	65.09%
Glucocorticoid receptor binding	+	0.7195	71.95%
Aromatase binding	+	0.7573	75.73%
PPAR gamma	+	0.5537	55.37%
Honey bee toxicity	-	0.7829	78.29%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9485	94.85%

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	97.91%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.86%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.39%	96.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.36%	83.57%
CHEMBL204	P00734	Thrombin	91.26%	96.01%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.54%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.41%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.30%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.29%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	86.02%	95.38%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.99%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	83.78%	99.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.77%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.47%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.40%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.72%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.16%	92.94%
CHEMBL1871	P10275	Androgen Receptor	80.64%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.56%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.54%	92.88%

Plants that contains it

• Astragalus quisqualis

Cross-Links

• PubChem: 13818971
• LOTUS: LTS0173190
• wikiData: Q105159729