[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate

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	a73b8517-9ae8-440d-a51f-2f5e95d9894a
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name	[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
SMILES (Canonical)	CC(=O)OC1CC2C(OC(=O)CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(=O)OC5)O)C)C)OC(=O)C)(C)C
SMILES (Isomeric)	CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](C(=O)OC5)O)C)([C@H](CC(=O)OC2(C)C)OC(=O)C)C
InChI	InChI=1S/C31H44O9/c1-16(32)38-24-13-23-28(3,4)40-26(35)14-25(39-17(2)33)31(23,7)22-10-11-29(5)19(8-9-21(29)30(22,24)6)18-12-20(34)27(36)37-15-18/h9,18-20,22-25,34H,8,10-15H2,1-7H3/t18-,19+,20-,22+,23+,24-,25+,29+,30+,31-/m1/s1
InChI Key	MRWNZFZBHFPPAV-GGUXSXGSSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₁H₄₄O₉
Molecular Weight	560.70 g/mol
Exact Mass	560.29853298 g/mol
Topological Polar Surface Area (TPSA)	125.00 Å²
XlogP	4.10
Atomic LogP (AlogP)	3.89
H-Bond Acceptor	9
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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There are no found synonyms.

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	+	0.9778	97.78%
Caco-2	-	0.7393	73.93%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8691	86.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8523	85.23%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7581	75.81%
P-glycoprotein inhibitior	+	0.7740	77.40%
P-glycoprotein substrate	-	0.5201	52.01%
CYP3A4 substrate	+	0.7254	72.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.8254	82.54%
CYP2C9 inhibition	-	0.8133	81.33%
CYP2C19 inhibition	-	0.9270	92.70%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.8411	84.11%
CYP2C8 inhibition	+	0.6924	69.24%
CYP inhibitory promiscuity	-	0.9397	93.97%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5418	54.18%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9334	93.34%
Skin irritation	+	0.5212	52.12%
Skin corrosion	-	0.9336	93.36%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5144	51.44%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5197	51.97%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7255	72.55%
Acute Oral Toxicity (c)	I	0.6216	62.16%
Estrogen receptor binding	+	0.7728	77.28%
Androgen receptor binding	+	0.7310	73.10%
Thyroid receptor binding	-	0.5384	53.84%
Glucocorticoid receptor binding	+	0.8170	81.70%
Aromatase binding	+	0.6898	68.98%
PPAR gamma	+	0.6817	68.17%
Honey bee toxicity	-	0.6797	67.97%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9863	98.63%

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.85%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.30%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.55%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	91.16%	91.19%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.36%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.20%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.61%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.87%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.38%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.15%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.97%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.35%	86.33%
CHEMBL5028	O14672	ADAM10	85.12%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.79%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.16%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	80.87%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.84%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.78%	95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Ageratina saltillensis