4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-4-carbaldehyde

Details

• Internal ID: c8c2ca6c-6007-41db-bc00-b70b802a2c77
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: 4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-4-carbaldehyde
• SMILES (Canonical): CC1C=C2CCC3C(CCCC3(C2CC=C1C)C)(C)C=O
• SMILES (Isomeric): CC1C=C2CCC3C(CCCC3(C2CC=C1C)C)(C)C=O
• InChI: InChI=1S/C20H30O/c1-14-6-8-17-16(12-15(14)2)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-13,15,17-18H,5,7-11H2,1-4H3
• InChI Key: VCUHLFQRJCWTIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.229665576 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 1
• 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	+	0.9966	99.66%
Caco-2	+	0.8149	81.49%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5154	51.54%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.9188	91.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6865	68.65%
P-glycoprotein inhibitior	-	0.7098	70.98%
P-glycoprotein substrate	-	0.7922	79.22%
CYP3A4 substrate	+	0.6101	61.01%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7198	71.98%
CYP3A4 inhibition	-	0.8823	88.23%
CYP2C9 inhibition	-	0.6998	69.98%
CYP2C19 inhibition	-	0.5871	58.71%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.7626	76.26%
CYP2C8 inhibition	-	0.7902	79.02%
CYP inhibitory promiscuity	-	0.6480	64.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5247	52.47%
Eye corrosion	-	0.9704	97.04%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.6016	60.16%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7903	79.03%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6135	61.35%
skin sensitisation	+	0.7468	74.68%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7743	77.43%
Acute Oral Toxicity (c)	III	0.7884	78.84%
Estrogen receptor binding	+	0.6702	67.02%
Androgen receptor binding	+	0.6218	62.18%
Thyroid receptor binding	+	0.7278	72.78%
Glucocorticoid receptor binding	+	0.5398	53.98%
Aromatase binding	-	0.5461	54.61%
PPAR gamma	-	0.5728	57.28%
Honey bee toxicity	-	0.8921	89.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.98%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.41%	86.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.96%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.98%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.06%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.31%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.64%	93.56%

Plants that contains it

• Pinus strobus

Cross-Links

• PubChem: 163071552
• LOTUS: LTS0059979
• wikiData: Q105283960