Bicyclo[4.4.0]dec-1-ene, 2-isopropyl-5-methyl-9-methylene-

Details

• Internal ID: db7a797a-c60b-4eb1-a850-f4a674c86ea0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-methyl-6-methylidene-4-propan-2-yl-2,3,5,7,8,8a-hexahydro-1H-naphthalene
• SMILES (Canonical): CC1CCC(=C2C1CCC(=C)C2)C(C)C
• SMILES (Isomeric): CC1CCC(=C2C1CCC(=C)C2)C(C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,12,14H,3,5-9H2,1-2,4H3
• InChI Key: FTSINDMZMFBWFS-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.73
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• FTSINDMZMFBWFS-UHFFFAOYSA-N
• 2-Isopropyl-5-methyl-9-methylene-bicyclo-1-decene(4.4.0)
• 2-isopropyl-5-methyl-9-methylene-bicyclo[4.4.0]dec-1-ene
• 2-Isopropyl-5-methyl-9-methylenebicyclo[4.4.0]dec-1-ene
• 8-Isopropyl-5-methyl-2-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene
• 8-Isopropyl-5-methyl-2-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9172	91.72%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5886	58.86%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9141	91.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8226	82.26%
P-glycoprotein inhibitior	-	0.9021	90.21%
P-glycoprotein substrate	-	0.8743	87.43%
CYP3A4 substrate	-	0.5691	56.91%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.9109	91.09%
CYP2C9 inhibition	-	0.6622	66.22%
CYP2C19 inhibition	-	0.5970	59.70%
CYP2D6 inhibition	-	0.9174	91.74%
CYP1A2 inhibition	-	0.6768	67.68%
CYP2C8 inhibition	-	0.9047	90.47%
CYP inhibitory promiscuity	-	0.6160	61.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4547	45.47%
Eye corrosion	-	0.8689	86.89%
Eye irritation	+	0.8967	89.67%
Skin irritation	-	0.6253	62.53%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6504	65.04%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.8289	82.89%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6984	69.84%
Acute Oral Toxicity (c)	III	0.7969	79.69%
Estrogen receptor binding	-	0.8977	89.77%
Androgen receptor binding	-	0.5299	52.99%
Thyroid receptor binding	-	0.6113	61.13%
Glucocorticoid receptor binding	-	0.7682	76.82%
Aromatase binding	-	0.8398	83.98%
PPAR gamma	-	0.8775	87.75%
Honey bee toxicity	-	0.8515	85.15%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.71%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.35%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.03%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.30%	97.23%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.75%	99.18%

Plants that contains it

• Curcuma kwangsiensis
• Curcuma phaeocaulis
• Curcuma wenyujin
• Curcuma zedoaria
• Mentha arvensis
• Mentha canadensis
• Panax ginseng
• Schisandra chinensis
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 595137
• NPASS: NPC16802