7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2-[3-methyl-3-[4-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]oxiran-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

Details

• Internal ID: 55a6fab0-192d-47e1-bf99-dccc6b518367
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2-[3-methyl-3-[4-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]oxiran-2-yl]spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC(C6(C5(CCC4C3(C)C)C)CC(=O)OC6)C7C(O7)(C)CC(C=C(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC(C6(C5(CCC4C3(C)C)C)CC(=O)OC6)C7C(O7)(C)CC(C=C(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)CO)O)O)O)O)O
• InChI: InChI=1S/C48H78O19/c1-21(2)15-23(62-42-38(59)35(56)32(53)25(18-49)63-42)16-47(8)40(67-47)24-9-10-28-45(6)13-12-29(44(4,5)27(45)11-14-46(28,7)48(24)17-30(51)60-20-48)65-43-39(36(57)33(54)26(19-50)64-43)66-41-37(58)34(55)31(52)22(3)61-41/h15,22-29,31-43,49-50,52-59H,9-14,16-20H2,1-8H3
• InChI Key: DPMKYRJUMRDZSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -0.08
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8280	82.80%
Caco-2	-	0.8920	89.20%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8489	84.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8286	82.86%
OATP1B3 inhibitior	+	0.8928	89.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7791	77.91%
P-glycoprotein inhibitior	+	0.7564	75.64%
P-glycoprotein substrate	+	0.5396	53.96%
CYP3A4 substrate	+	0.7389	73.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.7839	78.39%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.8561	85.61%
CYP2C8 inhibition	+	0.7366	73.66%
CYP inhibitory promiscuity	-	0.8487	84.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.6458	64.58%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7414	74.14%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.7176	71.76%
skin sensitisation	-	0.8818	88.18%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6621	66.21%
Acute Oral Toxicity (c)	I	0.6708	67.08%
Estrogen receptor binding	+	0.7900	79.00%
Androgen receptor binding	+	0.7543	75.43%
Thyroid receptor binding	-	0.5228	52.28%
Glucocorticoid receptor binding	+	0.7541	75.41%
Aromatase binding	+	0.6543	65.43%
PPAR gamma	+	0.7875	78.75%
Honey bee toxicity	-	0.5354	53.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9739	97.39%

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	98.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.52%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.71%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.28%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.07%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.40%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.80%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.17%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.99%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.84%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.54%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.68%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	86.72%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.56%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.91%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.76%	93.04%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.28%	97.47%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.78%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.75%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.96%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	81.96%	91.49%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.97%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.75%	96.77%

Plants that contains it

• Hovenia dulcis

Cross-Links

• PubChem: 85106192
• LOTUS: LTS0183439
• wikiData: Q104986587