4,7(11)-Selinadiene

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	d129f904-a0b6-4e71-b2cf-d5950aa75d2d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(8aR)-4,8a-dimethyl-6-propan-2-ylidene-1,2,3,5,7,8-hexahydronaphthalene
SMILES (Canonical)	CC1=C2CC(=C(C)C)CCC2(CCC1)C
SMILES (Isomeric)	CC1=C2CC(=C(C)C)CC[C@]2(CCC1)C
InChI	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-10H2,1-4H3/t15-/m1/s1
InChI Key	CRIKCAXISSWYRQ-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)	5.01
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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Selin-4,7(11)-diene

CRIKCAXISSWYRQ-OAHLLOKOSA-N

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	+	0.9943	99.43%
Caco-2	+	0.9459	94.59%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6409	64.09%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.8322	83.22%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7083	70.83%
P-glycoprotein inhibitior	-	0.9235	92.35%
P-glycoprotein substrate	-	0.9714	97.14%
CYP3A4 substrate	-	0.5268	52.68%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7428	74.28%
CYP3A4 inhibition	-	0.8836	88.36%
CYP2C9 inhibition	-	0.6480	64.80%
CYP2C19 inhibition	-	0.5487	54.87%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.8497	84.97%
CYP2C8 inhibition	-	0.9382	93.82%
CYP inhibitory promiscuity	-	0.6076	60.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4643	46.43%
Eye corrosion	-	0.9401	94.01%
Eye irritation	+	0.9458	94.58%
Skin irritation	-	0.6654	66.54%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7069	70.69%
Human Ether-a-go-go-Related Gene inhibition	-	0.4373	43.73%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	+	0.8350	83.50%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5918	59.18%
Acute Oral Toxicity (c)	III	0.7287	72.87%
Estrogen receptor binding	-	0.8957	89.57%
Androgen receptor binding	-	0.5897	58.97%
Thyroid receptor binding	-	0.7284	72.84%
Glucocorticoid receptor binding	-	0.7555	75.55%
Aromatase binding	-	0.8311	83.11%
PPAR gamma	-	0.8149	81.49%
Honey bee toxicity	-	0.9272	92.72%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL240	Q12809	HERG	89.17%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.20%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.67%	95.56%

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.

Eleutherococcus giraldii