CID 162849546

Details

• Internal ID: bc7b7257-c90f-403d-895c-eb8405c220fc
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC(C1CC2(C3C(O3)C4(C2(C(C5C6(C4C(=O)O5)C(O6)(C)C)OC)C)O)OC1=O)O
• SMILES (Isomeric): CC(C1CC2(C3C(O3)C4(C2(C(C5C6(C4C(=O)O5)C(O6)(C)C)OC)C)O)OC1=O)O
• InChI: InChI=1S/C20H26O9/c1-7(21)8-6-18(28-14(8)22)11-12(26-11)19(24)9-15(23)27-13(10(25-5)17(18,19)4)20(9)16(2,3)29-20/h7-13,21,24H,6H2,1-5H3
• InChI Key: UYCMJJRALQWCMJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₉
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.15768240 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.69
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9141	91.41%
Caco-2	-	0.6790	67.90%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6821	68.21%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.8976	89.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8271	82.71%
P-glycoprotein inhibitior	-	0.6373	63.73%
P-glycoprotein substrate	-	0.5843	58.43%
CYP3A4 substrate	+	0.6456	64.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7765	77.65%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.8431	84.31%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.9152	91.52%
CYP2C8 inhibition	-	0.8489	84.89%
CYP inhibitory promiscuity	-	0.9320	93.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5236	52.36%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9140	91.40%
Skin irritation	-	0.7433	74.33%
Skin corrosion	-	0.8958	89.58%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6566	65.66%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8364	83.64%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.8804	88.04%
Acute Oral Toxicity (c)	III	0.3599	35.99%
Estrogen receptor binding	+	0.8652	86.52%
Androgen receptor binding	+	0.7187	71.87%
Thyroid receptor binding	+	0.6460	64.60%
Glucocorticoid receptor binding	-	0.4751	47.51%
Aromatase binding	+	0.5984	59.84%
PPAR gamma	+	0.7248	72.48%
Honey bee toxicity	-	0.7715	77.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7527	75.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.19%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.06%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.34%	97.14%
CHEMBL4208	P20618	Proteasome component C5	87.49%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.92%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.40%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.92%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.39%	94.00%

Plants that contains it

• Picrodendron baccatum

Cross-Links

• PubChem: 162849546
• LOTUS: LTS0149293
• wikiData: Q105281296