Cimiracemoside I

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ea48cc4e-384a-4774-a6a2-69296ce138ba
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name	(2S,3R,4S,5R)-2-[(1S,1'R,4S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)	CC1CC2(C3C(O3)(CO2)C)OC4C1C5(CCC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)C
SMILES (Isomeric)	C[C@@H]1C[C@@]2([C@@H]3[C@@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C
InChI	InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1
InChI Key	FZLZHFMMPIVMNA-GGKBUSOCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₅₂O₈
Molecular Weight	600.80 g/mol
Exact Mass	600.36621861 g/mol
Topological Polar Surface Area (TPSA)	110.00 Å²
XlogP	3.80
Atomic LogP (AlogP)	4.09
H-Bond Acceptor	8
H-Bond Donor	3
Rotatable Bonds	2

Synonyms

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UNII-97U55D891F

97U55D891F

473554-73-3

7-Dehydro-23-epi-12,26-dideoxyacteol-3-o-beta-D-xylopyranoside

beta-D-Xylopyranoside, (3beta,16beta,23S,24S,25S)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl

Q27272039

7-DEHYDRO-23-EPI-12,26-DIDEOXYACTEOL-3-O-.BETA.-D-XYLOPYRANOSIDE

.BETA.-D-XYLOPYRANOSIDE, (3.BETA.,16.BETA.,23S,24S,25S)-16,23:23,26:24,25-TRIEPOXY-9,19-CYCLOLANOST-7-EN-3-YL

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8602	86.02%
Caco-2	-	0.8078	80.78%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7297	72.97%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8287	82.87%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7215	72.15%
P-glycoprotein inhibitior	+	0.7238	72.38%
P-glycoprotein substrate	+	0.5606	56.06%
CYP3A4 substrate	+	0.7217	72.17%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.9369	93.69%
CYP2C9 inhibition	-	0.7517	75.17%
CYP2C19 inhibition	-	0.8383	83.83%
CYP2D6 inhibition	-	0.9137	91.37%
CYP1A2 inhibition	-	0.8370	83.70%
CYP2C8 inhibition	+	0.7705	77.05%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5432	54.32%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9257	92.57%
Skin irritation	-	0.6325	63.25%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3652	36.52%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8490	84.90%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6507	65.07%
Acute Oral Toxicity (c)	III	0.4032	40.32%
Estrogen receptor binding	-	0.7777	77.77%
Androgen receptor binding	+	0.7750	77.50%
Thyroid receptor binding	-	0.5432	54.32%
Glucocorticoid receptor binding	+	0.6776	67.76%
Aromatase binding	+	0.6982	69.82%
PPAR gamma	+	0.6204	62.04%
Honey bee toxicity	-	0.7110	71.10%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9677	96.77%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.09%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.75%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.02%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.36%	97.14%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.02%	94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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