CID 13118284

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	c920b3f8-d44b-46d0-b652-c7188db39f2d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name	(6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one
SMILES (Canonical)	CC1CCC=C(CC2=C(CC1=O)C(=CO2)C)C
SMILES (Isomeric)	C[C@H]1CC/C=C(/CC2=C(CC1=O)C(=CO2)C)\C
InChI	InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5+/t11-/m0/s1
InChI Key	ZLESWHXADLWJPV-UAWPZABVSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₀O₂
Molecular Weight	232.32 g/mol
Exact Mass	232.146329876 g/mol
Topological Polar Surface Area (TPSA)	30.20 Å²
XlogP	3.00
Atomic LogP (AlogP)	3.62
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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81678-18-4

CHEBI:81126

DTXSID701316859

C17488

(6S,9E)-3,6,10-Trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8624	86.24%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4455	44.55%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6238	62.38%
P-glycoprotein inhibitior	-	0.9379	93.79%
P-glycoprotein substrate	-	0.9080	90.80%
CYP3A4 substrate	-	0.5125	51.25%
CYP2C9 substrate	-	0.5830	58.30%
CYP2D6 substrate	-	0.7311	73.11%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.8310	83.10%
CYP2C19 inhibition	+	0.5671	56.71%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	+	0.8686	86.86%
CYP2C8 inhibition	-	0.8629	86.29%
CYP inhibitory promiscuity	-	0.6558	65.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5249	52.49%
Eye corrosion	-	0.9611	96.11%
Eye irritation	-	0.6840	68.40%
Skin irritation	-	0.5454	54.54%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3829	38.29%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.6341	63.41%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5281	52.81%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6351	63.51%
Acute Oral Toxicity (c)	III	0.5176	51.76%
Estrogen receptor binding	-	0.9052	90.52%
Androgen receptor binding	+	0.5692	56.92%
Thyroid receptor binding	-	0.6598	65.98%
Glucocorticoid receptor binding	-	0.6959	69.59%
Aromatase binding	-	0.7883	78.83%
PPAR gamma	+	0.5183	51.83%
Honey bee toxicity	-	0.9221	92.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9765	97.65%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	91.73%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.83%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.18%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.