7,8-Dehydronorbotryal

Details

• Internal ID: 4fd85879-003a-4096-a987-918d1daa993d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde
• SMILES (Canonical): CC1CC(C2C(=C1C=O)C(=CC2(C)C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)C(=CC2(C)C)C)O
• InChI: InChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3/t8-,11+,13-/m1/s1
• InChI Key: MUCYVPPEJHYFEC-YDEJPDAXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (5R,7S,7aS)-7-hydroxy-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydroindene-4-carbaldehyde
• RefChem:105553
• CHEBI:199820

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6237	62.37%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5758	57.58%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9291	92.91%
P-glycoprotein inhibitior	-	0.9193	91.93%
P-glycoprotein substrate	-	0.8444	84.44%
CYP3A4 substrate	+	0.5652	56.52%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.8372	83.72%
CYP2C9 inhibition	-	0.9162	91.62%
CYP2C19 inhibition	-	0.8693	86.93%
CYP2D6 inhibition	-	0.9248	92.48%
CYP1A2 inhibition	-	0.8301	83.01%
CYP2C8 inhibition	-	0.9040	90.40%
CYP inhibitory promiscuity	-	0.8243	82.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8530	85.30%
Carcinogenicity (trinary)	Non-required	0.4552	45.52%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.9062	90.62%
Skin irritation	+	0.6455	64.55%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6760	67.60%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8156	81.56%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5276	52.76%
Acute Oral Toxicity (c)	III	0.7345	73.45%
Estrogen receptor binding	-	0.7227	72.27%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5266	52.66%
Glucocorticoid receptor binding	-	0.8820	88.20%
Aromatase binding	-	0.8698	86.98%
PPAR gamma	-	0.7077	70.77%
Honey bee toxicity	-	0.8479	84.79%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.8546	85.46%

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	92.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.60%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.38%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	84.82%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.32%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.68%	90.24%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.65%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.18%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.86%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.39%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102034774
• LOTUS: LTS0223402
• wikiData: Q75067936