Secolongifolene

Details

• Internal ID: b6889d76-75b4-47a9-84d0-84ebc5a9fe3d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: 2-[(9S)-8-(hydroxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethanol
• InChI: InChI=1S/C15H26O2/c1-14(2)6-4-7-15(3)11(10-17)9-13(14)12(15)5-8-16/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13?,15?/m0/s1
• InChI Key: RYUMBZJZMMNHTP-OPFPJEHXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9847	98.47%
Caco-2	+	0.8405	84.05%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.7835	78.35%
OATP2B1 inhibitior	-	0.8451	84.51%
OATP1B1 inhibitior	+	0.8291	82.91%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8093	80.93%
BSEP inhibitior	-	0.8776	87.76%
P-glycoprotein inhibitior	-	0.9301	93.01%
P-glycoprotein substrate	-	0.8964	89.64%
CYP3A4 substrate	+	0.5294	52.94%
CYP2C9 substrate	-	0.7926	79.26%
CYP2D6 substrate	-	0.7824	78.24%
CYP3A4 inhibition	-	0.8906	89.06%
CYP2C9 inhibition	-	0.8563	85.63%
CYP2C19 inhibition	-	0.8636	86.36%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.8310	83.10%
CYP2C8 inhibition	-	0.7836	78.36%
CYP inhibitory promiscuity	-	0.8214	82.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6356	63.56%
Eye corrosion	-	0.9482	94.82%
Eye irritation	+	0.8526	85.26%
Skin irritation	-	0.5670	56.70%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5411	54.11%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5559	55.59%
skin sensitisation	+	0.5297	52.97%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6257	62.57%
Acute Oral Toxicity (c)	III	0.7932	79.32%
Estrogen receptor binding	-	0.7255	72.55%
Androgen receptor binding	-	0.6214	62.14%
Thyroid receptor binding	-	0.6247	62.47%
Glucocorticoid receptor binding	-	0.5584	55.84%
Aromatase binding	-	0.6007	60.07%
PPAR gamma	-	0.8389	83.89%
Honey bee toxicity	-	0.8863	88.63%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9219	92.19%

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	96.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.00%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.00%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.24%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	81.99%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.25%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.97%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21776422
• LOTUS: LTS0095487
• wikiData: Q77519806