2-methyl-4-oxo-6-[(1R,3R,5R,10S,14R,15R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]heptanoic acid

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	b52d58ba-a4a1-449a-8fe5-bf3c00a6ef27
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	2-methyl-4-oxo-6-[(1R,3R,5R,10S,14R,15R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]heptanoic acid
SMILES (Canonical)	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(=O)C=C3C24C(O4)CC5C3(CCC(=O)C5(C)C)C)C)C
SMILES (Isomeric)	CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C
InChI	InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h13,15-16,18-19,24H,8-12,14H2,1-7H3,(H,35,36)/t15?,16?,18-,19+,24-,27+,28+,29-,30+/m1/s1
InChI Key	KSNKHYBQEAKBLD-UGUXJHLISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₀O₇
Molecular Weight	512.60 g/mol
Exact Mass	512.27740361 g/mol
Topological Polar Surface Area (TPSA)	118.00 Å²
XlogP	1.90
Atomic LogP (AlogP)	4.36
H-Bond Acceptor	6
H-Bond Donor	1
Rotatable Bonds	6

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	+	0.9911	99.11%
Caco-2	-	0.6623	66.23%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7502	75.02%
OATP2B1 inhibitior	-	0.7206	72.06%
OATP1B1 inhibitior	+	0.8474	84.74%
OATP1B3 inhibitior	+	0.8595	85.95%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6282	62.82%
BSEP inhibitior	+	0.5599	55.99%
P-glycoprotein inhibitior	+	0.7160	71.60%
P-glycoprotein substrate	-	0.5520	55.20%
CYP3A4 substrate	+	0.6628	66.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.7847	78.47%
CYP2C9 inhibition	-	0.7220	72.20%
CYP2C19 inhibition	-	0.8778	87.78%
CYP2D6 inhibition	-	0.9620	96.20%
CYP1A2 inhibition	-	0.7108	71.08%
CYP2C8 inhibition	+	0.5706	57.06%
CYP inhibitory promiscuity	-	0.9313	93.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6477	64.77%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9287	92.87%
Skin irritation	+	0.4943	49.43%
Skin corrosion	-	0.9212	92.12%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4296	42.96%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5916	59.16%
skin sensitisation	-	0.7240	72.40%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7154	71.54%
Acute Oral Toxicity (c)	III	0.3596	35.96%
Estrogen receptor binding	+	0.6396	63.96%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	+	0.6636	66.36%
Glucocorticoid receptor binding	+	0.8155	81.55%
Aromatase binding	+	0.7937	79.37%
PPAR gamma	+	0.6640	66.40%
Honey bee toxicity	-	0.7558	75.58%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9963	99.63%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.09%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	95.69%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.97%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.79%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.70%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.58%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.50%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.84%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.66%	100.00%
CHEMBL5028	O14672	ADAM10	80.37%	97.50%

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.