8a-(Hydroxymethyl)-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol

Details

• Internal ID: 2352d0c8-1995-47aa-b0e5-a38000478d93
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 8a-(hydroxymethyl)-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
• SMILES (Canonical): CC(=C)C1CCC2(C(CCC(=C)C2C1)O)CO
• SMILES (Isomeric): CC(=C)C1CCC2(C(CCC(=C)C2C1)O)CO
• InChI: InChI=1S/C15H24O2/c1-10(2)12-6-7-15(9-16)13(8-12)11(3)4-5-14(15)17/h12-14,16-17H,1,3-9H2,2H3
• InChI Key: MVJIZRNWTOFQSJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	-	0.6217	62.17%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6103	61.03%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7039	70.39%
BSEP inhibitior	-	0.7967	79.67%
P-glycoprotein inhibitior	-	0.9518	95.18%
P-glycoprotein substrate	-	0.7086	70.86%
CYP3A4 substrate	+	0.5504	55.04%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.8901	89.01%
CYP2C9 inhibition	-	0.8187	81.87%
CYP2C19 inhibition	-	0.6847	68.47%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.7496	74.96%
CYP2C8 inhibition	-	0.8923	89.23%
CYP inhibitory promiscuity	-	0.7334	73.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6395	63.95%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.7355	73.55%
Skin irritation	-	0.6778	67.78%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5616	56.16%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5646	56.46%
skin sensitisation	-	0.6882	68.82%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7394	73.94%
Acute Oral Toxicity (c)	III	0.7285	72.85%
Estrogen receptor binding	-	0.6345	63.45%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6414	64.14%
Glucocorticoid receptor binding	-	0.4751	47.51%
Aromatase binding	-	0.6464	64.64%
PPAR gamma	-	0.7296	72.96%
Honey bee toxicity	-	0.8628	86.28%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9146	91.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.20%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.80%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.41%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.47%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.77%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.08%	95.89%

Plants that contains it

• Polyachyrus sphaerocephalus

Cross-Links

• PubChem: 14890300
• LOTUS: LTS0252528
• wikiData: Q105173083