Butmkvmhhngnto-haofkqsvsa-

Details

• Internal ID: 2d3ebc7f-71b5-4321-b1b3-c39d35613dc0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)OC)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C48H78O17/c1-23-31(52)37(64-39-35(56)34(55)33(54)27(20-49)62-39)36(57)40(61-23)65-38-32(53)26(51)21-60-41(38)63-30-12-13-44(4)28(45(30,5)22-50)11-14-47(7)29(44)10-9-24-25-19-43(2,3)15-17-48(25,42(58)59-8)18-16-46(24,47)6/h9,23,25-41,49-57H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
• InChI Key: BUTMKVMHHNGNTO-HAOFKQSVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₇
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.52390102 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

• BUTMKVMHHNGNTO-HAOFKQSVSA-
• InChI=1/C48H78O17/c1-23-31(52)37(64-39-35(56)34(55)33(54)27(20-49)62-39)36(57)40(61-23)65-38-32(53)26(51)21-60-41(38)63-30-12-13-44(4)28(45(30,5)22-50)11-14-47(7)29(44)10-9-24-25-19-43(2,3)15-17-48(25,42(58)59-8)18-16-46(24,47)6/h9,23,25-41,49-57H,10-22H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7768	77.68%
Caco-2	-	0.8865	88.65%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8363	83.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8425	84.25%
OATP1B3 inhibitior	-	0.4203	42.03%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9064	90.64%
P-glycoprotein inhibitior	+	0.7536	75.36%
P-glycoprotein substrate	-	0.6115	61.15%
CYP3A4 substrate	+	0.7340	73.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.9376	93.76%
CYP2C9 inhibition	-	0.8801	88.01%
CYP2C19 inhibition	-	0.8916	89.16%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.8965	89.65%
CYP2C8 inhibition	+	0.7034	70.34%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9070	90.70%
Skin irritation	-	0.6475	64.75%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7362	73.62%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.8860	88.60%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7918	79.18%
Acute Oral Toxicity (c)	III	0.7315	73.15%
Estrogen receptor binding	+	0.8051	80.51%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	-	0.5590	55.90%
Glucocorticoid receptor binding	+	0.7226	72.26%
Aromatase binding	+	0.6660	66.60%
PPAR gamma	+	0.7919	79.19%
Honey bee toxicity	-	0.6893	68.93%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8930	89.30%

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	98.76%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.92%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.57%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.53%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.29%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.81%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.97%	89.00%
CHEMBL5028	O14672	ADAM10	84.75%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.35%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.40%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.31%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.24%	96.90%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.23%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.93%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.30%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	80.09%	91.19%

Plants that contains it

• Pulsatilla chinensis

Cross-Links

• PubChem: 10677276
• LOTUS: LTS0265239
• wikiData: Q104946309