16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-ene-4,8-dione

Details

• Internal ID: 183bf158-b212-466a-814a-4dfac6c7dc24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-ene-4,8-dione
• InChI: InChI=1S/C58H90O25/c1-24(2)11-10-16-57(8)47-28(60)19-56(7)27-12-13-33-54(4,5)34(15-17-55(33,6)26(27)14-18-58(47,56)53(71)83-57)78-51-45(36(65)30(62)22-75-51)82-52-46(81-48-38(67)35(64)29(61)21-73-48)39(68)42(25(3)76-52)79-49-40(69)43(31(63)23-74-49)80-50-41(70)44(72-9)37(66)32(20-59)77-50/h12,25-26,29-52,59,61-70H,1,10-11,13-23H2,2-9H3
• InChI Key: DGNQJFIHKYRMNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₀O₂₅
• Molecular Weight: 1187.30 g/mol
• Exact Mass: 1186.57711835 g/mol
• Topological Polar Surface Area (TPSA): 367.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.11
• H-Bond Acceptor: 25
• H-Bond Donor: 11
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8191	81.91%
Caco-2	-	0.8682	86.82%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8299	82.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7803	78.03%
OATP1B3 inhibitior	+	0.8733	87.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9173	91.73%
P-glycoprotein inhibitior	+	0.7450	74.50%
P-glycoprotein substrate	+	0.7016	70.16%
CYP3A4 substrate	+	0.7500	75.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.7711	77.11%
CYP2C9 inhibition	-	0.8229	82.29%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7717	77.17%
CYP inhibitory promiscuity	-	0.9556	95.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4942	49.42%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.5384	53.84%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7706	77.06%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5908	59.08%
Acute Oral Toxicity (c)	III	0.5726	57.26%
Estrogen receptor binding	+	0.7700	77.00%
Androgen receptor binding	+	0.7516	75.16%
Thyroid receptor binding	+	0.6140	61.40%
Glucocorticoid receptor binding	+	0.7685	76.85%
Aromatase binding	+	0.6226	62.26%
PPAR gamma	+	0.8136	81.36%
Honey bee toxicity	-	0.6400	64.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9704	97.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	97.61%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.86%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.56%	97.36%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.38%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.02%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.20%	95.93%
CHEMBL1871	P10275	Androgen Receptor	87.89%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.23%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.75%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.41%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.91%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	85.76%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.82%	92.94%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.78%	90.08%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.75%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.01%	91.24%
CHEMBL325	Q13547	Histone deacetylase 1	80.81%	95.92%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.59%	100.00%

Plants that contains it

• Micromeles japonica

Cross-Links

• PubChem: 73813271
• LOTUS: LTS0188681
• wikiData: Q104978934