3-ethyl-24-hydroxy-16-(4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl)oxy-15-[3-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-5-(2-methoxy-6-methylbenzoyl)oxy-6-methyloxan-2-yl]oxy-6,12,20-trimethyl-21,26-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,12,23-triene-4-carboxylic acid

Details

• Internal ID: a42082eb-7baa-4d74-8e0d-fc660a2ceeee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 3-ethyl-24-hydroxy-16-(4-hydroxy-3,5-dimethoxy-4,6-dimethyloxan-2-yl)oxy-15-[3-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-5-(2-methoxy-6-methylbenzoyl)oxy-6-methyloxan-2-yl]oxy-6,12,20-trimethyl-21,26-dioxo-22,25-dioxapentacyclo[21.2.1.01,6.011,20.014,19]hexacosa-4,12,23-triene-4-carboxylic acid
• InChI: InChI=1S/C61H86O22/c1-14-33-26-61-49(64)48(54(68)83-61)82-57(69)59(8)36(19-15-16-23-58(61,7)27-35(33)52(65)66)29(3)24-34-37(59)21-22-40(78-56-51(74-13)60(9,70)50(73-12)32(6)77-56)46(34)81-55-43(63)47(79-41-25-38(62)44(72-11)30(4)75-41)45(31(5)76-55)80-53(67)42-28(2)18-17-20-39(42)71-10/h17-18,20,24,27,30-34,36-38,40-41,43-47,50-51,55-56,62-63,68,70H,14-16,19,21-23,25-26H2,1-13H3,(H,65,66)
• InChI Key: BPSODSGAHLFWBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₆O₂₂
• Molecular Weight: 1171.30 g/mol
• Exact Mass: 1170.56107437 g/mol
• Topological Polar Surface Area (TPSA): 289.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.07
• H-Bond Acceptor: 21
• H-Bond Donor: 5
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8217	82.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8039	80.39%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9775	97.75%
P-glycoprotein inhibitior	+	0.7512	75.12%
P-glycoprotein substrate	+	0.8350	83.50%
CYP3A4 substrate	+	0.7582	75.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8770	87.70%
CYP3A4 inhibition	+	0.7803	78.03%
CYP2C9 inhibition	-	0.8135	81.35%
CYP2C19 inhibition	-	0.7814	78.14%
CYP2D6 inhibition	-	0.8842	88.42%
CYP1A2 inhibition	-	0.6371	63.71%
CYP2C8 inhibition	+	0.8463	84.63%
CYP inhibitory promiscuity	-	0.7123	71.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.5098	50.98%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.5722	57.22%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6954	69.54%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5274	52.74%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8958	89.58%
Acute Oral Toxicity (c)	I	0.4084	40.84%
Estrogen receptor binding	+	0.7842	78.42%
Androgen receptor binding	+	0.7617	76.17%
Thyroid receptor binding	+	0.6664	66.64%
Glucocorticoid receptor binding	+	0.8283	82.83%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.8413	84.13%
Honey bee toxicity	-	0.6380	63.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.66%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.82%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.26%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.21%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.73%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.68%	96.00%
CHEMBL4302	P08183	P-glycoprotein 1	90.92%	92.98%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.52%	83.00%
CHEMBL2535	P11166	Glucose transporter	88.33%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.92%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.33%	96.38%
CHEMBL5028	O14672	ADAM10	87.09%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.09%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.82%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.72%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.71%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.70%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.64%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.56%	92.50%
CHEMBL4530	P00488	Coagulation factor XIII	82.51%	96.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.20%	97.05%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.18%	98.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.11%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	80.47%	91.19%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.23%	85.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.07%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 195669
• LOTUS: LTS0148371
• wikiData: Q105101383