7-[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-4-one

Details

• Internal ID: 68936b2d-2fe6-4740-9e37-8d6e45fd7136
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 7-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-4-one
• InChI: InChI=1S/C40H62O14/c1-17-24-21(53-40(48)30(17)54-35(4,5)33(40)47)13-37(7)22-12-18(41)29-34(2,3)23(8-9-39(29)16-38(22,39)11-10-36(24,37)6)51-32-28(26(45)20(43)15-50-32)52-31-27(46)25(44)19(42)14-49-31/h17,19-33,42-48H,8-16H2,1-7H3
• InChI Key: WROFMZMEELFAPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₄
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.41395665 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7384	73.84%
Caco-2	-	0.8794	87.94%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7255	72.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8177	81.77%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6070	60.70%
P-glycoprotein inhibitior	+	0.7523	75.23%
P-glycoprotein substrate	+	0.5927	59.27%
CYP3A4 substrate	+	0.7357	73.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.9010	90.10%
CYP2C9 inhibition	-	0.8182	81.82%
CYP2C19 inhibition	-	0.8353	83.53%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8877	88.77%
CYP2C8 inhibition	+	0.6694	66.94%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6180	61.80%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.6935	69.35%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5934	59.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.3693	36.93%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8924	89.24%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5910	59.10%
Acute Oral Toxicity (c)	I	0.5070	50.70%
Estrogen receptor binding	+	0.6698	66.98%
Androgen receptor binding	+	0.7634	76.34%
Thyroid receptor binding	-	0.5551	55.51%
Glucocorticoid receptor binding	+	0.6719	67.19%
Aromatase binding	+	0.6940	69.40%
PPAR gamma	+	0.7103	71.03%
Honey bee toxicity	-	0.6110	61.10%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9232	92.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.68%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.11%	83.57%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.72%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.53%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.44%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.02%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.24%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.18%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.34%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.17%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.77%	94.78%
CHEMBL325	Q13547	Histone deacetylase 1	83.38%	95.92%
CHEMBL1871	P10275	Androgen Receptor	83.23%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.95%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.20%	97.05%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.53%	98.99%
CHEMBL1937	Q92769	Histone deacetylase 2	81.24%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.88%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.51%	94.45%

Plants that contains it

• Astragalus eremophilus

Cross-Links

• PubChem: 74344012
• LOTUS: LTS0003003
• wikiData: Q105311445