(-)-Isosativene

Details

• Internal ID: 0eec275a-2d8e-4dc4-a1e8-a5a029f80736
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,3S,6S,7R,8R)-3-methyl-2-methylidene-6-propan-2-yltricyclo[5.2.1.03,8]decane
• SMILES (Canonical): CC(C)C1CCC2(C3C1CC(C3)C2=C)C
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C
• InChI: InChI=1S/C15H24/c1-9(2)12-5-6-15(4)10(3)11-7-13(12)14(15)8-11/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1
• InChI Key: CGZBLYYTRIVVTD-XLWJZTARSA-N
• Popularity: 0 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: 4.90
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 24959-83-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.7790	77.90%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.7141	71.41%
OATP2B1 inhibitior	-	0.8463	84.63%
OATP1B1 inhibitior	+	0.9417	94.17%
OATP1B3 inhibitior	-	0.2599	25.99%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8900	89.00%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.8292	82.92%
CYP3A4 substrate	+	0.5439	54.39%
CYP2C9 substrate	-	0.7834	78.34%
CYP2D6 substrate	-	0.7358	73.58%
CYP3A4 inhibition	-	0.8135	81.35%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.6011	60.11%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	-	0.8136	81.36%
CYP2C8 inhibition	-	0.8350	83.50%
CYP inhibitory promiscuity	+	0.5168	51.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4845	48.45%
Eye corrosion	-	0.9642	96.42%
Eye irritation	+	0.9128	91.28%
Skin irritation	-	0.6592	65.92%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5958	59.58%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7193	71.93%
skin sensitisation	+	0.8342	83.42%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6528	65.28%
Acute Oral Toxicity (c)	III	0.7217	72.17%
Estrogen receptor binding	-	0.8657	86.57%
Androgen receptor binding	+	0.6899	68.99%
Thyroid receptor binding	-	0.6504	65.04%
Glucocorticoid receptor binding	-	0.5736	57.36%
Aromatase binding	-	0.6924	69.24%
PPAR gamma	-	0.7910	79.10%
Honey bee toxicity	-	0.7882	78.82%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
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	95.62%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.25%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.95%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	86.41%	90.17%
CHEMBL1871	P10275	Androgen Receptor	86.32%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.97%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.15%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.69%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	84.54%	98.10%
CHEMBL238	Q01959	Dopamine transporter	83.86%	95.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.65%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.18%	97.14%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.09%	97.23%

Plants that contains it

• Cinnamomum aromaticum
• Oplopanax elatus

Cross-Links

• PubChem: 16217514
• NPASS: NPC132131