3-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]-2H-furan-5-one

Details

• Internal ID: 2bae25cd-a747-42f0-87fb-7a26c31c0d48
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: 3-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2CC(=O)C)CCC45C3CCC(C4=O)(C(CC5)CC6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2CC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6=CC(=O)OC6)C)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C46H70O18/c1-21(48)14-25-26-7-13-46-12-6-24(15-23-16-32(49)58-19-23)44(3,43(46)56)11-9-31(46)45(26,4)10-8-27(25)61-33-17-28(57-5)40(22(2)60-33)64-42-39(55)37(53)35(51)30(63-42)20-59-41-38(54)36(52)34(50)29(18-47)62-41/h16,22,24-31,33-42,47,50-55H,6-15,17-20H2,1-5H3/t22-,24-,25-,26+,27+,28-,29-,30-,31+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44-,45+,46-/m1/s1
• InChI Key: YTRDBBVAKOUFLQ-LNIBPZLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₈
• Molecular Weight: 911.00 g/mol
• Exact Mass: 910.45621538 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 18
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6902	69.02%
Caco-2	-	0.8787	87.87%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8197	81.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8304	83.04%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5771	57.71%
BSEP inhibitior	+	0.9322	93.22%
P-glycoprotein inhibitior	+	0.7527	75.27%
P-glycoprotein substrate	+	0.7001	70.01%
CYP3A4 substrate	+	0.7500	75.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8924	89.24%
CYP3A4 inhibition	-	0.9328	93.28%
CYP2C9 inhibition	-	0.9126	91.26%
CYP2C19 inhibition	-	0.9125	91.25%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	-	0.8999	89.99%
CYP2C8 inhibition	+	0.6803	68.03%
CYP inhibitory promiscuity	-	0.9339	93.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5613	56.13%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9098	90.98%
Skin irritation	-	0.5756	57.56%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7742	77.42%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6601	66.01%
skin sensitisation	-	0.9230	92.30%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7978	79.78%
Acute Oral Toxicity (c)	I	0.6238	62.38%
Estrogen receptor binding	+	0.8320	83.20%
Androgen receptor binding	+	0.7551	75.51%
Thyroid receptor binding	-	0.5295	52.95%
Glucocorticoid receptor binding	+	0.7452	74.52%
Aromatase binding	+	0.6763	67.63%
PPAR gamma	+	0.8103	81.03%
Honey bee toxicity	-	0.6170	61.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9422	94.22%

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	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.18%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.88%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.78%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.05%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.22%	97.09%
CHEMBL4072	P07858	Cathepsin B	89.18%	93.67%
CHEMBL5255	O00206	Toll-like receptor 4	88.62%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.42%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.39%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.27%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.26%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.79%	85.14%
CHEMBL5028	O14672	ADAM10	83.44%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.17%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.53%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.82%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.30%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.18%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.13%	96.77%

Plants that contains it

• Parepigynum funingense

Cross-Links

• PubChem: 101261674
• LOTUS: LTS0128424
• wikiData: Q105361893