(1E,3R,4R,6R,8R,11R,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione

Details

• Internal ID: f564a225-b81b-4fd1-8719-da82c6dad95c
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1E,3R,4R,6R,8R,11R,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
• InChI: InChI=1S/C19H22O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,20H,4-7H2,1H3/b16-8+/t9-,10+,11-,12-,13-,14-,15+/m1/s1
• InChI Key: BYUKEFZLYIFNCB-NBNMQNLOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	-	0.5785	57.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6326	63.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8346	83.46%
OATP1B3 inhibitior	+	0.9789	97.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8371	83.71%
P-glycoprotein inhibitior	-	0.8004	80.04%
P-glycoprotein substrate	-	0.6578	65.78%
CYP3A4 substrate	+	0.6061	60.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.7538	75.38%
CYP2C9 inhibition	-	0.8507	85.07%
CYP2C19 inhibition	-	0.8774	87.74%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.7996	79.96%
CYP2C8 inhibition	-	0.7711	77.11%
CYP inhibitory promiscuity	-	0.9281	92.81%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.4556	45.56%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.9447	94.47%
Skin irritation	+	0.5215	52.15%
Skin corrosion	-	0.9133	91.33%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6452	64.52%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.7232	72.32%
skin sensitisation	-	0.7975	79.75%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6706	67.06%
Acute Oral Toxicity (c)	I	0.5358	53.58%
Estrogen receptor binding	+	0.5647	56.47%
Androgen receptor binding	+	0.6660	66.60%
Thyroid receptor binding	-	0.6494	64.94%
Glucocorticoid receptor binding	+	0.6623	66.23%
Aromatase binding	-	0.6284	62.84%
PPAR gamma	-	0.5849	58.49%
Honey bee toxicity	-	0.7412	74.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9380	93.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.10%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.14%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.98%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.18%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.08%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.59%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.08%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163049174
• LOTUS: LTS0119219
• wikiData: Q104949943