[(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-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	780db255-b585-4f6c-b6eb-7085b7c3ce28
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name	[(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
SMILES (Canonical)	CC(=O)OC1CC2C(OC(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(=O)OC5)O)C)C)(C)C
SMILES (Isomeric)	CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)OC2(C)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
InChI	InChI=1S/C29H40O7/c1-16(30)35-23-14-22-26(2,3)36-24(32)10-12-28(22,5)21-9-11-27(4)18(7-8-20(27)29(21,23)6)17-13-19(31)25(33)34-15-17/h8,10,12,17-19,21-23,31H,7,9,11,13-15H2,1-6H3/t17-,18+,19-,21-,22+,23-,27+,28-,29+/m1/s1
InChI Key	KMDFPCWDDRBADG-MVTYCIPASA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₄₀O₇
Molecular Weight	500.60 g/mol
Exact Mass	500.27740361 g/mol
Topological Polar Surface Area (TPSA)	99.10 Å²
XlogP	4.70
Atomic LogP (AlogP)	4.13
H-Bond Acceptor	7
H-Bond Donor	1
Rotatable Bonds	2

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	+	0.9786	97.86%
Caco-2	-	0.6685	66.85%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8862	88.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8234	82.34%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8925	89.25%
P-glycoprotein inhibitior	+	0.7394	73.94%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7404	74.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9029	90.29%
CYP3A4 inhibition	-	0.8018	80.18%
CYP2C9 inhibition	-	0.8148	81.48%
CYP2C19 inhibition	-	0.9182	91.82%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8548	85.48%
CYP2C8 inhibition	+	0.6393	63.93%
CYP inhibitory promiscuity	-	0.9249	92.49%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9532	95.32%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3642	36.42%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6236	62.36%
Acute Oral Toxicity (c)	III	0.4594	45.94%
Estrogen receptor binding	+	0.7501	75.01%
Androgen receptor binding	+	0.7287	72.87%
Thyroid receptor binding	+	0.5578	55.78%
Glucocorticoid receptor binding	+	0.8002	80.02%
Aromatase binding	+	0.6647	66.47%
PPAR gamma	+	0.6796	67.96%
Honey bee toxicity	-	0.7383	73.83%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	96.36%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	93.86%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.59%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.02%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.84%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.81%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.92%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.71%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.02%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.40%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.48%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.45%	82.69%
CHEMBL5028	O14672	ADAM10	84.08%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.97%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.28%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.27%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.60%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

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