7-Hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-diene-6,12-dione

Details

• Internal ID: c3e10ec3-46cc-49ab-bbe8-8955410597a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-diene-6,12-dione
• InChI: InChI=1S/C20H26O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,10,13-14,21H,5-6,9,11H2,1-4H3
• InChI Key: QPTSUMMYEGOBLJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 50719-31-8
• DTXSID20303161
• NSC-157040

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6536	65.36%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7861	78.61%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8763	87.63%
OATP1B3 inhibitior	+	0.9684	96.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6849	68.49%
P-glycoprotein inhibitior	-	0.8262	82.62%
P-glycoprotein substrate	-	0.8187	81.87%
CYP3A4 substrate	+	0.5936	59.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	-	0.8496	84.96%
CYP2C9 inhibition	-	0.8587	85.87%
CYP2C19 inhibition	-	0.8800	88.00%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	-	0.8758	87.58%
CYP2C8 inhibition	-	0.6502	65.02%
CYP inhibitory promiscuity	-	0.9344	93.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5791	57.91%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9536	95.36%
Skin irritation	+	0.5946	59.46%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6167	61.67%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5236	52.36%
skin sensitisation	+	0.4875	48.75%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.6171	61.71%
Estrogen receptor binding	+	0.6982	69.82%
Androgen receptor binding	+	0.6254	62.54%
Thyroid receptor binding	+	0.6412	64.12%
Glucocorticoid receptor binding	+	0.6784	67.84%
Aromatase binding	+	0.5367	53.67%
PPAR gamma	+	0.5201	52.01%
Honey bee toxicity	-	0.9259	92.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9932	99.32%

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	97.75%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	90.49%	94.75%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.50%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.77%	82.69%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.74%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.39%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.36%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.34%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.35%	93.03%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 291687
• LOTUS: LTS0151343
• wikiData: Q82048313