(1R)-1-[(7aR)-4,7a-dimethyl-1,5,6,7-tetrahydroinden-2-yl]-2-methylpropan-1-ol

Details

• Internal ID: f5bfa194-e90d-434c-a5b4-606d4b6ad857
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R)-1-[(7aR)-4,7a-dimethyl-1,5,6,7-tetrahydroinden-2-yl]-2-methylpropan-1-ol
• SMILES (Canonical): CC1=C2C=C(CC2(CCC1)C)C(C(C)C)O
• SMILES (Isomeric): CC1=C2C=C(C[C@]2(CCC1)C)[C@@H](C(C)C)O
• InChI: InChI=1S/C15H24O/c1-10(2)14(16)12-8-13-11(3)6-5-7-15(13,4)9-12/h8,10,14,16H,5-7,9H2,1-4H3/t14-,15-/m1/s1
• InChI Key: UOVORXZPBDGJCT-HUUCEWRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9576	95.76%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5140	51.40%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9058	90.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7465	74.65%
P-glycoprotein inhibitior	-	0.9532	95.32%
P-glycoprotein substrate	-	0.8697	86.97%
CYP3A4 substrate	-	0.5287	52.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7337	73.37%
CYP3A4 inhibition	-	0.8706	87.06%
CYP2C9 inhibition	-	0.5847	58.47%
CYP2C19 inhibition	-	0.6820	68.20%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.7835	78.35%
CYP2C8 inhibition	-	0.9252	92.52%
CYP inhibitory promiscuity	-	0.7361	73.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5402	54.02%
Eye corrosion	-	0.9578	95.78%
Eye irritation	-	0.7084	70.84%
Skin irritation	+	0.5985	59.85%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.6801	68.01%
Human Ether-a-go-go-Related Gene inhibition	-	0.5203	52.03%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5800	58.00%
skin sensitisation	+	0.8096	80.96%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7808	78.08%
Acute Oral Toxicity (c)	III	0.5572	55.72%
Estrogen receptor binding	-	0.9646	96.46%
Androgen receptor binding	-	0.5620	56.20%
Thyroid receptor binding	+	0.5950	59.50%
Glucocorticoid receptor binding	-	0.6930	69.30%
Aromatase binding	-	0.8784	87.84%
PPAR gamma	-	0.8086	80.86%
Honey bee toxicity	-	0.9298	92.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9872	98.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.79%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.84%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.33%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	82.55%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.46%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.21%	95.50%

Plants that contains it

• Ocotea porosa

Cross-Links

• PubChem: 162920082
• LOTUS: LTS0067213
• wikiData: Q105276595