Microtropioside F

Details

• Internal ID: 27e2f329-3063-4841-858c-34e0e657d32e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(C(O3)(C)C=C)OC5C(C(C(C(O5)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@H]([C@](O3)(C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C32H54O13/c1-7-31(5)20(44-28-26(40)24(38)22(36)16(14-34)42-28)12-18-30(4)10-9-19(29(2,3)17(30)8-11-32(18,6)45-31)43-27-25(39)23(37)21(35)15(13-33)41-27/h7,15-28,33-40H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,30-,31+,32+/m1/s1
• InChI Key: YQAFRMVSHDKVGY-CNMDATFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₃
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.35644177 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.67
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

• 1227698-67-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5561	55.61%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7216	72.16%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.7908	79.08%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7927	79.27%
P-glycoprotein inhibitior	+	0.6487	64.87%
P-glycoprotein substrate	-	0.8928	89.28%
CYP3A4 substrate	+	0.6775	67.75%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8331	83.31%
CYP3A4 inhibition	-	0.9211	92.11%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.8385	83.85%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	-	0.8840	88.40%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9535	95.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6969	69.69%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9221	92.21%
Skin irritation	-	0.7237	72.37%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.7340	73.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.8032	80.32%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8304	83.04%
skin sensitisation	-	0.9091	90.91%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7127	71.27%
Acute Oral Toxicity (c)	III	0.6103	61.03%
Estrogen receptor binding	+	0.6259	62.59%
Androgen receptor binding	+	0.6557	65.57%
Thyroid receptor binding	-	0.5407	54.07%
Glucocorticoid receptor binding	+	0.5806	58.06%
Aromatase binding	+	0.6233	62.33%
PPAR gamma	+	0.6775	67.75%
Honey bee toxicity	-	0.6370	63.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9555	95.55%

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	95.33%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	94.76%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.03%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.34%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.06%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	86.98%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.48%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.96%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.58%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.60%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.00%	100.00%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.37%	97.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.10%	89.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.31%	95.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.31%	95.83%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.93%	89.05%

Plants that contains it

• Achyranthes aspera
• Drimia fugax
• Garcinia kola
• Leionema bilobum
• Microtropis japonica
• Morus macroura
• Neopringlea integrifolia
• Raphanus raphanistrum
• Rhizophora mangle
• Salix alba
• Schisandra sphaerandra
• Sesbania grandiflora

Cross-Links

• PubChem: 101506970
• NPASS: NPC191010
• LOTUS: LTS0034462
• wikiData: Q105352107