Cyclosativene

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	c7384e25-3096-4e7a-8127-93ae6de43363
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3
InChI Key	XBWACJDEQIZTPR-UHFFFAOYSA-N
Popularity	91 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	4.90
Atomic LogP (AlogP)	3.96
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,5.alpha.,7a.beta.,8S*)]-

(1S,2S,3aR,4R,5S,7aS,8R)-5-Isopropyl-1,7a-dimethyloctahydro-1H-1,2,4-(epimethanetriyl)indene

1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S,2S,3aR,4R,5S,7aS,8R)-

1,2.alpha.,4-Methenoindan, 3a.beta.,4.beta.,5,6,7,7a-hexahydro-5.alpha.-isopropyl-1.beta.,7a.beta.-dimethyl-

1,2-dimethyl-8-propan-2-yltetracyclo(4.4.0.02,4.03,7)decane

1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane

RefChem:129967

1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S-(1alpha,2alpha,3abeta,4alpha,5alpha,7abeta,8S*))-

1,2alpha,4-Methenoindan, 3abeta,4beta,5,6,7,7a-hexahydro-5alpha-isopropyl-1beta,7abeta-dimethyl-

XBWACJDEQIZTPR-UHFFFAOYSA-N

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9934	99.34%
Caco-2	+	0.7765	77.65%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.7698	76.98%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9379	93.79%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.8411	84.11%
CYP3A4 substrate	+	0.5523	55.23%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7022	70.22%
CYP3A4 inhibition	-	0.8843	88.43%
CYP2C9 inhibition	-	0.8001	80.01%
CYP2C19 inhibition	-	0.7907	79.07%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	-	0.8126	81.26%
CYP2C8 inhibition	-	0.9153	91.53%
CYP inhibitory promiscuity	-	0.7472	74.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5313	53.13%
Eye corrosion	-	0.9266	92.66%
Eye irritation	+	0.8124	81.24%
Skin irritation	-	0.5945	59.45%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6559	65.59%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6571	65.71%
skin sensitisation	+	0.7015	70.15%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4755	47.55%
Acute Oral Toxicity (c)	III	0.4890	48.90%
Estrogen receptor binding	-	0.5764	57.64%
Androgen receptor binding	+	0.6825	68.25%
Thyroid receptor binding	-	0.6300	63.00%
Glucocorticoid receptor binding	-	0.7877	78.77%
Aromatase binding	-	0.7256	72.56%
PPAR gamma	-	0.7567	75.67%
Honey bee toxicity	-	0.6330	63.30%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9974	99.74%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.94%	97.25%
CHEMBL3837	P07711	Cathepsin L	94.46%	96.61%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.29%	96.61%
CHEMBL4072	P07858	Cathepsin B	92.72%	93.67%
CHEMBL2996	Q05655	Protein kinase C delta	92.36%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.29%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.22%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.42%	95.58%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.96%	96.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.84%	99.18%
CHEMBL268	P43235	Cathepsin K	85.56%	96.85%
CHEMBL1937	Q92769	Histone deacetylase 2	84.93%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL238	Q01959	Dopamine transporter	84.39%	95.88%
CHEMBL1871	P10275	Androgen Receptor	83.94%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.91%	92.86%
CHEMBL4302	P08183	P-glycoprotein 1	82.32%	92.98%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.29%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.37%	97.23%
CHEMBL259	P32245	Melanocortin receptor 4	81.11%	95.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.63%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.44%	91.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.36%	98.05%
CHEMBL221	P23219	Cyclooxygenase-1	80.06%	90.17%

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.

Cymbopogon schoenanthus

Daucus carota