(1R,2E,6Z,10S,11S)-10-hydroxy-7,11-dimethylbicyclo[9.1.0]dodeca-2,6-diene-3-carbaldehyde

Details

• Internal ID: 620865d6-ace1-42de-97f3-1836d958c632
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,2E,6Z,10S,11S)-10-hydroxy-7,11-dimethylbicyclo[9.1.0]dodeca-2,6-diene-3-carbaldehyde
• SMILES (Canonical): CC1=CCCC(=CC2CC2(C(CC1)O)C)C=O
• SMILES (Isomeric): C/C/1=C/CC/C(=C\[C@H]2C[C@@]2([C@H](CC1)O)C)/C=O
• InChI: InChI=1S/C15H22O2/c1-11-4-3-5-12(10-16)8-13-9-15(13,2)14(17)7-6-11/h4,8,10,13-14,17H,3,5-7,9H2,1-2H3/b11-4-,12-8+/t13-,14-,15-/m0/s1
• InChI Key: HLMCIXCJYXTZPQ-QAURWTMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.02
• 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	+	0.9218	92.18%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6646	66.46%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9804	98.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.5436	54.36%
P-glycoprotein inhibitior	-	0.9483	94.83%
P-glycoprotein substrate	-	0.8615	86.15%
CYP3A4 substrate	+	0.6016	60.16%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.7385	73.85%
CYP2C9 inhibition	-	0.8808	88.08%
CYP2C19 inhibition	-	0.7726	77.26%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6492	64.92%
CYP2C8 inhibition	-	0.7475	74.75%
CYP inhibitory promiscuity	-	0.9370	93.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4974	49.74%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.9246	92.46%
Skin irritation	+	0.6257	62.57%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5433	54.33%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6519	65.19%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7567	75.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7222	72.22%
Estrogen receptor binding	-	0.7828	78.28%
Androgen receptor binding	-	0.7081	70.81%
Thyroid receptor binding	-	0.5493	54.93%
Glucocorticoid receptor binding	-	0.5666	56.66%
Aromatase binding	-	0.6883	68.83%
PPAR gamma	-	0.6526	65.26%
Honey bee toxicity	-	0.9022	90.22%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9381	93.81%

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	95.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.62%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.76%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.42%	96.43%
CHEMBL1951	P21397	Monoamine oxidase A	82.24%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.90%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.53%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%

Plants that contains it

• Aristolochia mollissima
• Guatteria guianensis

Cross-Links

• PubChem: 101093875
• LOTUS: LTS0054833
• wikiData: Q105030204