(1S,4R,9R,10S,13R)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-dione

Details

• Internal ID: 78cdef63-2145-46be-b989-d1430a0fe87d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (1S,4R,9R,10S,13R)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-dione
• SMILES (Canonical): CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(=O)C4)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@H]1CC[C@]34[C@@H]2CC[C@H](C3)C(=O)C4)(C)C
• InChI: InChI=1S/C19H28O2/c1-17(2)14-6-9-19-10-12(13(20)11-19)4-5-15(19)18(14,3)8-7-16(17)21/h12,14-15H,4-11H2,1-3H3/t12-,14+,15-,18+,19+/m1/s1
• InChI Key: HKCBAZAJDJFSES-VXFOTIGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7718	77.18%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6966	69.66%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9812	98.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.6131	61.31%
P-glycoprotein inhibitior	-	0.6814	68.14%
P-glycoprotein substrate	-	0.8459	84.59%
CYP3A4 substrate	+	0.5778	57.78%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.7734	77.34%
CYP3A4 inhibition	-	0.9236	92.36%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.8067	80.67%
CYP2D6 inhibition	-	0.9634	96.34%
CYP1A2 inhibition	-	0.8790	87.90%
CYP2C8 inhibition	-	0.8487	84.87%
CYP inhibitory promiscuity	-	0.9539	95.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.8366	83.66%
Skin irritation	+	0.5689	56.89%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.7128	71.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4098	40.98%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6448	64.48%
skin sensitisation	+	0.6767	67.67%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.6464	64.64%
Estrogen receptor binding	+	0.8128	81.28%
Androgen receptor binding	-	0.4829	48.29%
Thyroid receptor binding	+	0.5493	54.93%
Glucocorticoid receptor binding	+	0.7422	74.22%
Aromatase binding	-	0.5540	55.40%
PPAR gamma	-	0.6041	60.41%
Honey bee toxicity	-	0.8163	81.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9774	97.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.24%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.34%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	89.90%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.78%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.10%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.19%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.87%	85.30%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.58%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.31%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.27%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.29%	95.56%

Plants that contains it

• Callicarpa furfuracea

Cross-Links

• PubChem: 101394713
• LOTUS: LTS0142315
• wikiData: Q105029582