(3R,4aS,7R)-3-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde

Details

• Internal ID: 629e1857-b907-435f-ac15-8c535fcb9a51
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (3R,4aS,7R)-3-hydroxy-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde
• InChI: InChI=1S/C15H22O2/c1-10(2)11-4-5-15(3)8-13(17)6-12(9-16)14(15)7-11/h9,11,13,17H,1,4-8H2,2-3H3/t11-,13+,15+/m1/s1
• InChI Key: JLCOMVDBEFCUQQ-ZLDLUXBVSA-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: 2.80
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

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	+	0.8820	88.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5916	59.16%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6901	69.01%
BSEP inhibitior	-	0.7207	72.07%
P-glycoprotein inhibitior	-	0.9152	91.52%
P-glycoprotein substrate	-	0.7967	79.67%
CYP3A4 substrate	+	0.5848	58.48%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.7618	76.18%
CYP2C9 inhibition	-	0.8463	84.63%
CYP2C19 inhibition	-	0.6291	62.91%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.7846	78.46%
CYP2C8 inhibition	-	0.9062	90.62%
CYP inhibitory promiscuity	-	0.9090	90.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5059	50.59%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.8265	82.65%
Skin irritation	+	0.5330	53.30%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4683	46.83%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5865	58.65%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7597	75.97%
Acute Oral Toxicity (c)	III	0.8539	85.39%
Estrogen receptor binding	-	0.6873	68.73%
Androgen receptor binding	-	0.7489	74.89%
Thyroid receptor binding	-	0.5225	52.25%
Glucocorticoid receptor binding	-	0.7491	74.91%
Aromatase binding	-	0.5420	54.20%
PPAR gamma	-	0.6601	66.01%
Honey bee toxicity	-	0.7935	79.35%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	93.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.03%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	85.63%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.18%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.13%	97.09%

Plants that contains it

• Tetragonotheca ludoviciana

Cross-Links

• PubChem: 14191391
• LOTUS: LTS0225518
• wikiData: Q105130636