(1S,3aR,4R,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene

Details

• Internal ID: 6e6959ea-a980-4645-8374-403b19db3062
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,3aR,4R,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
• SMILES (Canonical): CC1CCC(C=C2C1CCC2C)C(=C)C
• SMILES (Isomeric): C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@@H]2C)C(=C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12+,13-,14-/m1/s1
• InChI Key: DUYRYUZIBGFLDD-XJFOESAGSA-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: 5.30
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.9265	92.65%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7069	70.69%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9146	91.46%
P-glycoprotein inhibitior	-	0.9277	92.77%
P-glycoprotein substrate	-	0.7422	74.22%
CYP3A4 substrate	-	0.5620	56.20%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7457	74.57%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	-	0.5965	59.65%
CYP2C8 inhibition	-	0.8222	82.22%
CYP inhibitory promiscuity	-	0.7944	79.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4450	44.50%
Eye corrosion	-	0.8060	80.60%
Eye irritation	+	0.7900	79.00%
Skin irritation	+	0.5756	57.56%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4240	42.40%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6575	65.75%
skin sensitisation	+	0.7987	79.87%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6056	60.56%
Acute Oral Toxicity (c)	III	0.8608	86.08%
Estrogen receptor binding	-	0.9304	93.04%
Androgen receptor binding	-	0.8540	85.40%
Thyroid receptor binding	-	0.6947	69.47%
Glucocorticoid receptor binding	-	0.7469	74.69%
Aromatase binding	-	0.8176	81.76%
PPAR gamma	-	0.8629	86.29%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

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	94.41%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	87.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.07%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.71%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.24%	97.25%

Plants that contains it

• Wurfbainia neoaurantiaca

Cross-Links

• PubChem: 97043255
• NPASS: NPC141460