1,6,10,10,14,18,21,21-Octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-one

Details

• Internal ID: 7c714570-fef2-44d5-9ba9-fdbccb6de4c9
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-one
• SMILES (Canonical): CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4C6C(C3(C2C1)C)O6)C)(C)C)C)C)C
• SMILES (Isomeric): CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4C6C(C3(C2C1)C)O6)C)(C)C)C)C)C
• InChI: InChI=1S/C30H46O2/c1-25(2)15-16-27(5)12-9-19-29(7)13-10-18-26(3,4)21(31)11-14-28(18,6)23(29)22-24(32-22)30(19,8)20(27)17-25/h9,18,20,22-24H,10-17H2,1-8H3
• InChI Key: GFKNTGWFDUUSOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₂
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.349780706 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.36
• 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	+	0.9974	99.74%
Caco-2	+	0.5815	58.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5849	58.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9829	98.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8796	87.96%
P-glycoprotein inhibitior	-	0.4598	45.98%
P-glycoprotein substrate	-	0.7722	77.22%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8003	80.03%
CYP3A4 inhibition	-	0.8379	83.79%
CYP2C9 inhibition	-	0.7391	73.91%
CYP2C19 inhibition	+	0.5406	54.06%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.5076	50.76%
CYP2C8 inhibition	-	0.6208	62.08%
CYP inhibitory promiscuity	-	0.8244	82.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5643	56.43%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9357	93.57%
Skin irritation	-	0.5450	54.50%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3789	37.89%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.5805	58.05%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.7585	75.85%
Acute Oral Toxicity (c)	III	0.7567	75.67%
Estrogen receptor binding	+	0.8071	80.71%
Androgen receptor binding	+	0.6413	64.13%
Thyroid receptor binding	+	0.7080	70.80%
Glucocorticoid receptor binding	+	0.8001	80.01%
Aromatase binding	+	0.7184	71.84%
PPAR gamma	+	0.6484	64.84%
Honey bee toxicity	-	0.7892	78.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9861	98.61%

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	96.33%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.94%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.15%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.70%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.99%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.23%	100.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	84.91%	88.84%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.74%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.79%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.29%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	80.17%	95.38%

Plants that contains it

• Vellozia compacta

Cross-Links

• PubChem: 85260230
• LOTUS: LTS0132898
• wikiData: Q105007596