3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene

Details

• Internal ID: b3a1e996-76d2-4b2a-b8ec-1d9e73f61d32
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene
• InChI: InChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h12-13,17-19H,6-11H2,1-5H3
• InChI Key: PLSBHYZZYZXXND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.14
• 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	+	0.9936	99.36%
Caco-2	+	0.9386	93.86%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.7381	73.81%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6504	65.04%
P-glycoprotein inhibitior	-	0.6620	66.20%
P-glycoprotein substrate	-	0.7781	77.81%
CYP3A4 substrate	+	0.5856	58.56%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.7844	78.44%
CYP2C19 inhibition	-	0.7619	76.19%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.7720	77.20%
CYP2C8 inhibition	-	0.8380	83.80%
CYP inhibitory promiscuity	-	0.6337	63.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4886	48.86%
Eye corrosion	-	0.9594	95.94%
Eye irritation	-	0.8278	82.78%
Skin irritation	+	0.5166	51.66%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.7044	70.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.7421	74.21%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6801	68.01%
skin sensitisation	+	0.8171	81.71%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7322	73.22%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	-	0.6805	68.05%
Androgen receptor binding	+	0.6880	68.80%
Thyroid receptor binding	+	0.5767	57.67%
Glucocorticoid receptor binding	-	0.5692	56.92%
Aromatase binding	-	0.7008	70.08%
PPAR gamma	-	0.5545	55.45%
Honey bee toxicity	-	0.6930	69.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.56%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.47%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.63%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.63%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.45%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.89%	91.11%
CHEMBL1871	P10275	Androgen Receptor	85.66%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.58%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.29%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	83.01%	97.79%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.86%	99.18%
CHEMBL1937	Q92769	Histone deacetylase 2	82.46%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	81.79%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5249234
• LOTUS: LTS0239781
• wikiData: Q105211178