15-Hydroxy-3,7,7-trimethyl-13-propan-2-yl-6-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-5,14-dione

Details

• Internal ID: 6f170e28-3a32-4931-9feb-6e33ebdac6a3
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-6-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-5,14-dione
• InChI: InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)24-16(21)10-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3
• InChI Key: DMYRPNQHZXKRPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.7076	70.76%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7578	75.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7128	71.28%
P-glycoprotein inhibitior	-	0.8190	81.90%
P-glycoprotein substrate	-	0.7999	79.99%
CYP3A4 substrate	+	0.5745	57.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9024	90.24%
CYP3A4 inhibition	-	0.7499	74.99%
CYP2C9 inhibition	-	0.8287	82.87%
CYP2C19 inhibition	-	0.8793	87.93%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.8736	87.36%
CYP2C8 inhibition	-	0.8665	86.65%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5217	52.17%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9151	91.51%
Skin irritation	-	0.5979	59.79%
Skin corrosion	-	0.9077	90.77%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7772	77.72%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5835	58.35%
skin sensitisation	-	0.6233	62.33%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6950	69.50%
Acute Oral Toxicity (c)	III	0.6366	63.66%
Estrogen receptor binding	+	0.6964	69.64%
Androgen receptor binding	+	0.5848	58.48%
Thyroid receptor binding	+	0.6565	65.65%
Glucocorticoid receptor binding	+	0.7087	70.87%
Aromatase binding	+	0.6956	69.56%
PPAR gamma	+	0.7387	73.87%
Honey bee toxicity	-	0.8171	81.71%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9508	95.08%

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	97.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.18%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.39%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.62%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.87%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.13%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	80.18%	94.73%

Plants that contains it

• Premna herbacea

Cross-Links

• PubChem: 162869529
• LOTUS: LTS0168027
• wikiData: Q104985406