(1aS,4aR,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

Details

• Internal ID: 07dc5231-067f-4be5-baed-c753f293ff3c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: (1aS,4aR,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
• SMILES (Canonical): CC1CCC2C1C3C(C3(C)C)CCC2=C
• SMILES (Isomeric): CC1CC[C@@H]2[C@@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C
• InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12-,13+,14-/m0/s1
• InChI Key: ITYNGVSTWVVPIC-HVUVFQHFSA-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: 4.70
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• ITYNGVSTWVVPIC-HVUVFQHFSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.7657	76.57%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7069	70.69%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8678	86.78%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9662	96.62%
P-glycoprotein inhibitior	-	0.9021	90.21%
P-glycoprotein substrate	-	0.9018	90.18%
CYP3A4 substrate	+	0.5519	55.19%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.7441	74.41%
CYP3A4 inhibition	-	0.9119	91.19%
CYP2C9 inhibition	-	0.6547	65.47%
CYP2C19 inhibition	-	0.6360	63.60%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.6302	63.02%
CYP2C8 inhibition	-	0.5778	57.78%
CYP inhibitory promiscuity	-	0.7777	77.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.4839	48.39%
Eye corrosion	-	0.9009	90.09%
Eye irritation	+	0.7826	78.26%
Skin irritation	+	0.5956	59.56%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.8170	81.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6615	66.15%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.7747	77.47%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6714	67.14%
Acute Oral Toxicity (c)	III	0.8388	83.88%
Estrogen receptor binding	-	0.5504	55.04%
Androgen receptor binding	+	0.5731	57.31%
Thyroid receptor binding	-	0.7144	71.44%
Glucocorticoid receptor binding	-	0.6636	66.36%
Aromatase binding	-	0.7796	77.96%
PPAR gamma	-	0.8262	82.62%
Honey bee toxicity	-	0.7820	78.20%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8900	89.00%
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	91.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.50%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.93%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.46%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.19%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.53%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.61%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.51%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.01%	96.43%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 91753626
• NPASS: NPC271003