(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene

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	1556fc9f-7d85-4927-885c-aee97a3b0907
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
IUPAC Name	(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene
SMILES (Canonical)	CC1=CCC2(CC1)C(=CCCC2(C)C)C
SMILES (Isomeric)	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C
InChI	InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1
InChI Key	SIBCECUUMHIAAM-OAHLLOKOSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄
Molecular Weight	204.35 g/mol
Exact Mass	204.187800766 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.40
Atomic LogP (AlogP)	4.87
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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19912-83-5

C09635

(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene

AC1L9CNK

CHEBI:10220

(6R)-3,7,11,11-tetramethylspiro[5.5]undeca-3,7-diene

DTXSID40331805

SPIRO[5.5]UNDECA-1,8-DIENE,1,

Q27108602

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	+	0.9913	99.13%
Caco-2	+	0.9550	95.50%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6382	63.82%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.8432	84.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6234	62.34%
P-glycoprotein inhibitior	-	0.9744	97.44%
P-glycoprotein substrate	-	0.9230	92.30%
CYP3A4 substrate	-	0.5464	54.64%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7790	77.90%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.7815	78.15%
CYP2C19 inhibition	-	0.6871	68.71%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.8925	89.25%
CYP2C8 inhibition	-	0.8886	88.86%
CYP inhibitory promiscuity	-	0.6814	68.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4565	45.65%
Eye corrosion	-	0.8891	88.91%
Eye irritation	+	0.8456	84.56%
Skin irritation	-	0.5386	53.86%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5626	56.26%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	+	0.8715	87.15%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6061	60.61%
Acute Oral Toxicity (c)	III	0.7750	77.50%
Estrogen receptor binding	-	0.9088	90.88%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.8224	82.24%
Glucocorticoid receptor binding	-	0.7684	76.84%
Aromatase binding	-	0.7501	75.01%
PPAR gamma	-	0.7147	71.47%
Honey bee toxicity	-	0.8829	88.29%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.98%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.69%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.32%	91.11%
CHEMBL4208	P20618	Proteasome component C5	83.11%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.13%	94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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