(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3,4-dihydrochromen-6-ol

Details

• Internal ID: d94e3f86-23a6-4c14-9176-acca1aabaaf1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3,4-dihydrochromen-6-ol
• InChI: InChI=1S/C21H30O2/c1-16(2)7-5-8-17(3)9-6-13-21(4)14-12-18-15-19(22)10-11-20(18)23-21/h7,9-11,15,22H,5-6,8,12-14H2,1-4H3/b17-9+/t21-/m0/s1
• InChI Key: DCRHXNVYSDSBAV-XHNXRLJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7737	77.37%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8110	81.10%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7746	77.46%
P-glycoprotein inhibitior	-	0.5954	59.54%
P-glycoprotein substrate	-	0.7212	72.12%
CYP3A4 substrate	+	0.6256	62.56%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.6690	66.90%
CYP2C9 inhibition	-	0.7438	74.38%
CYP2C19 inhibition	+	0.5768	57.68%
CYP2D6 inhibition	-	0.8376	83.76%
CYP1A2 inhibition	-	0.5830	58.30%
CYP2C8 inhibition	+	0.5970	59.70%
CYP inhibitory promiscuity	+	0.5493	54.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7240	72.40%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8715	87.15%
Skin irritation	-	0.7133	71.33%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7123	71.23%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.5819	58.19%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6250	62.50%
Acute Oral Toxicity (c)	III	0.7658	76.58%
Estrogen receptor binding	+	0.7710	77.10%
Androgen receptor binding	+	0.6054	60.54%
Thyroid receptor binding	+	0.7141	71.41%
Glucocorticoid receptor binding	-	0.5773	57.73%
Aromatase binding	+	0.6510	65.10%
PPAR gamma	+	0.8685	86.85%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9824	98.24%

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	99.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.37%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.70%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.65%	92.08%
CHEMBL242	Q92731	Estrogen receptor beta	90.05%	98.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.81%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.73%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.49%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.96%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.93%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.60%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163190898
• LOTUS: LTS0206021
• wikiData: Q104975804