2,6,7-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol

Details

• Internal ID: 7be7afa5-9de1-471d-9aea-b00afe1fcbb8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2,6,7-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
• SMILES (Canonical): CC1=CC2=C(C(=C1C)O)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC2=C(C(=C1C)O)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-23(5)24(6)26(29)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3
• InChI Key: CDFFZXPBQHQMNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₂
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.318480578 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7013	70.13%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6695	66.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8326	83.26%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9384	93.84%
P-glycoprotein inhibitior	+	0.7180	71.80%
P-glycoprotein substrate	-	0.7524	75.24%
CYP3A4 substrate	+	0.6331	63.31%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.7218	72.18%
CYP2C9 inhibition	-	0.7998	79.98%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	-	0.5477	54.77%
CYP2C8 inhibition	+	0.4442	44.42%
CYP inhibitory promiscuity	+	0.5449	54.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7089	70.89%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8548	85.48%
Skin irritation	-	0.6644	66.44%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8773	87.73%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	-	0.6539	65.39%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8941	89.41%
Acute Oral Toxicity (c)	III	0.7001	70.01%
Estrogen receptor binding	+	0.7783	77.83%
Androgen receptor binding	+	0.6145	61.45%
Thyroid receptor binding	+	0.6787	67.87%
Glucocorticoid receptor binding	+	0.6299	62.99%
Aromatase binding	+	0.7013	70.13%
PPAR gamma	+	0.8362	83.62%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	99.31%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.69%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.76%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.50%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.91%	86.33%
CHEMBL233	P35372	Mu opioid receptor	89.14%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.88%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.83%	93.10%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.98%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%

Plants that contains it

• Garcinia parvifolia

Cross-Links

• PubChem: 73237815
• LOTUS: LTS0088129
• wikiData: Q104954340