Nootkatene

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	61ba1dd4-cb4e-421d-9890-349c42ea3f37
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name	(2R,8R,8aS)-8,8a-dimethyl-2-prop-1-en-2-yl-2,3,7,8-tetrahydro-1H-naphthalene
SMILES (Canonical)	CC1CC=CC2=CCC(CC12C)C(=C)C
SMILES (Isomeric)	C[C@@H]1CC=CC2=CC[C@H](C[C@@]12C)C(=C)C
InChI	InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12-13H,1,6,8,10H2,2-4H3/t12-,13-,15+/m1/s1
InChI Key	RSKODCFDTXJUBN-NFAWXSAZSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂
Molecular Weight	202.33 g/mol
Exact Mass	202.172150702 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.90
Atomic LogP (AlogP)	4.50
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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5090-61-9

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	+	0.9947	99.47%
Caco-2	+	0.9348	93.48%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.7619	76.19%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.9529	95.29%
OATP1B3 inhibitior	+	0.8895	88.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8409	84.09%
P-glycoprotein inhibitior	-	0.9610	96.10%
P-glycoprotein substrate	-	0.7095	70.95%
CYP3A4 substrate	+	0.5124	51.24%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.7767	77.67%
CYP3A4 inhibition	-	0.6333	63.33%
CYP2C9 inhibition	-	0.6926	69.26%
CYP2C19 inhibition	-	0.5627	56.27%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.7831	78.31%
CYP2C8 inhibition	-	0.8522	85.22%
CYP inhibitory promiscuity	-	0.5079	50.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.4686	46.86%
Eye corrosion	-	0.9484	94.84%
Eye irritation	-	0.8127	81.27%
Skin irritation	-	0.6203	62.03%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3615	36.15%
Micronuclear	-	0.9226	92.26%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.7418	74.18%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5927	59.27%
Acute Oral Toxicity (c)	III	0.7094	70.94%
Estrogen receptor binding	-	0.8752	87.52%
Androgen receptor binding	-	0.7351	73.51%
Thyroid receptor binding	-	0.7941	79.41%
Glucocorticoid receptor binding	-	0.7392	73.92%
Aromatase binding	+	0.5520	55.20%
PPAR gamma	-	0.8380	83.80%
Honey bee toxicity	-	0.8777	87.77%
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	96.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.31%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.10%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.66%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.17%	97.25%

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.

Aconitum contortum

Ageratum houstonianum

Cupressus nootkatensis