(1S)-6-hydroxy-1-methyl-2,3-dihydro-1H-indene-4-carbaldehyde

Details

• Internal ID: ebca1ac1-b989-4492-bfbb-f8d09c82c465
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: (1S)-6-hydroxy-1-methyl-2,3-dihydro-1H-indene-4-carbaldehyde
• SMILES (Canonical): CC1CCC2=C(C=C(C=C12)O)C=O
• SMILES (Isomeric): C[C@H]1CCC2=C(C=C(C=C12)O)C=O
• InChI: InChI=1S/C11H12O2/c1-7-2-3-10-8(6-12)4-9(13)5-11(7)10/h4-7,13H,2-3H2,1H3/t7-/m0/s1
• InChI Key: IIFKTPPVTDDZHF-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₂
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.083729621 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7278	72.78%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6076	60.76%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8058	80.58%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.9705	97.05%
P-glycoprotein substrate	-	0.8798	87.98%
CYP3A4 substrate	-	0.5279	52.79%
CYP2C9 substrate	-	0.5865	58.65%
CYP2D6 substrate	-	0.7431	74.31%
CYP3A4 inhibition	-	0.9124	91.24%
CYP2C9 inhibition	-	0.8985	89.85%
CYP2C19 inhibition	-	0.8529	85.29%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	+	0.9432	94.32%
CYP2C8 inhibition	-	0.7512	75.12%
CYP inhibitory promiscuity	-	0.9058	90.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4823	48.23%
Eye corrosion	-	0.6444	64.44%
Eye irritation	-	0.5310	53.10%
Skin irritation	+	0.7989	79.89%
Skin corrosion	-	0.6591	65.91%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5559	55.59%
Micronuclear	-	0.8592	85.92%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	+	0.7094	70.94%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6953	69.53%
Acute Oral Toxicity (c)	III	0.8233	82.33%
Estrogen receptor binding	-	0.7803	78.03%
Androgen receptor binding	-	0.7100	71.00%
Thyroid receptor binding	-	0.6102	61.02%
Glucocorticoid receptor binding	-	0.8869	88.69%
Aromatase binding	-	0.8265	82.65%
PPAR gamma	-	0.6293	62.93%
Honey bee toxicity	-	0.9556	95.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9173	91.73%

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	95.50%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.14%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.14%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.58%	93.40%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.41%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.11%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.80%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.77%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.03%	92.94%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.06%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.32%	99.18%

Plants that contains it

• Incarvillea delavayi

Cross-Links

• PubChem: 162938157
• LOTUS: LTS0232063
• wikiData: Q105113445