5-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-en-1-ol;2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol

Details

• Internal ID: 2584d3ef-0a25-4ea9-b05f-67bad1e94080
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-en-1-ol;2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol
• SMILES (Canonical): CC(=CCCC1(C2CCC(C2)C1=C)C)CO.CC(=CCCC1(C2CC3C1(C3C2)C)C)CO
• SMILES (Isomeric): CC(=CCCC1(C2CCC(C2)C1=C)C)CO.CC(=CCCC1(C2CC3C1(C3C2)C)C)CO
• InChI: InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3
• InChI Key: MDCTURIGCBTRQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 7.09
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9700	97.00%
Caco-2	+	0.7741	77.41%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.7435	74.35%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.8914	89.14%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5843	58.43%
BSEP inhibitior	+	0.7052	70.52%
P-glycoprotein inhibitior	-	0.8193	81.93%
P-glycoprotein substrate	-	0.5148	51.48%
CYP3A4 substrate	+	0.6584	65.84%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7499	74.99%
CYP3A4 inhibition	-	0.7171	71.71%
CYP2C9 inhibition	-	0.7524	75.24%
CYP2C19 inhibition	-	0.6843	68.43%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	-	0.6607	66.07%
CYP inhibitory promiscuity	-	0.5439	54.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6090	60.90%
Eye corrosion	-	0.9623	96.23%
Eye irritation	-	0.5509	55.09%
Skin irritation	-	0.7088	70.88%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4429	44.29%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6293	62.93%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6080	60.80%
Acute Oral Toxicity (c)	III	0.7940	79.40%
Estrogen receptor binding	+	0.6359	63.59%
Androgen receptor binding	+	0.6500	65.00%
Thyroid receptor binding	+	0.5563	55.63%
Glucocorticoid receptor binding	+	0.7146	71.46%
Aromatase binding	+	0.6872	68.72%
PPAR gamma	+	0.5757	57.57%
Honey bee toxicity	-	0.8097	80.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9944	99.44%

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	93.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.72%	100.00%
CHEMBL233	P35372	Mu opioid receptor	89.24%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.65%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.93%	95.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.48%	95.50%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.35%	91.79%
CHEMBL1937	Q92769	Histone deacetylase 2	81.24%	94.75%

Plants that contains it

• Santalum album
• Wurfbainia longiligularis
• Wurfbainia villosa
• Wurfbainia villosa var. xanthioides

Cross-Links

• PubChem: 61530
• NPASS: NPC43453