Khusilal

Details

• Internal ID: 3fa57a4e-1c8e-415a-b859-dd08be171fd0
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (4aS,8R,8aS)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
• InChI: InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2/t12-,13+,14+/m0/s1
• InChI Key: CYPSKZONDWFFBC-BFHYXJOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O
• Molecular Weight: 202.29 g/mol
• Exact Mass: 202.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• DTXSID601347045
• Q63392564
• 2221-18-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7212	72.12%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.5187	51.87%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8431	84.31%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8935	89.35%
P-glycoprotein inhibitior	-	0.9743	97.43%
P-glycoprotein substrate	-	0.9212	92.12%
CYP3A4 substrate	+	0.5058	50.58%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7947	79.47%
CYP3A4 inhibition	-	0.7710	77.10%
CYP2C9 inhibition	-	0.8530	85.30%
CYP2C19 inhibition	-	0.7035	70.35%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.5254	52.54%
CYP2C8 inhibition	-	0.8358	83.58%
CYP inhibitory promiscuity	+	0.6016	60.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	+	0.7271	72.71%
Eye irritation	+	0.7847	78.47%
Skin irritation	-	0.5737	57.37%
Skin corrosion	-	0.8790	87.90%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7376	73.76%
Micronuclear	-	0.9558	95.58%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.9043	90.43%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7000	70.00%
Acute Oral Toxicity (c)	III	0.8019	80.19%
Estrogen receptor binding	-	0.7150	71.50%
Androgen receptor binding	-	0.5404	54.04%
Thyroid receptor binding	-	0.6615	66.15%
Glucocorticoid receptor binding	-	0.4692	46.92%
Aromatase binding	-	0.7509	75.09%
PPAR gamma	-	0.5917	59.17%
Honey bee toxicity	-	0.6993	69.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9880	98.80%

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	89.74%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.84%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.11%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.36%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	83.10%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.02%	91.11%

Plants that contains it

• Cussonia bancoensis

Cross-Links

• PubChem: 97546569
• NPASS: NPC126129