[6-(3,7-Dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-phenylmethanone

Details

• Internal ID: 105c9173-837a-4fd2-a027-63c87632855d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-phenylmethanone
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C(=C2C(=C1O)CC(C(O2)(C)C)O)C(=O)C3=CC=CC=C3)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCC1=C(C(=C2C(=C1O)CC(C(O2)(C)C)O)C(=O)C3=CC=CC=C3)O)C)C
• InChI: InChI=1S/C28H34O5/c1-17(2)10-9-11-18(3)14-15-20-25(31)21-16-22(29)28(4,5)33-27(21)23(26(20)32)24(30)19-12-7-6-8-13-19/h6-8,10,12-14,22,29,31-32H,9,11,15-16H2,1-5H3
• InChI Key: BVNZELKQHHVQBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₅
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.24062418 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	-	0.6511	65.11%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6521	65.21%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8049	80.49%
OATP1B3 inhibitior	+	0.9100	91.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8314	83.14%
BSEP inhibitior	+	0.9704	97.04%
P-glycoprotein inhibitior	+	0.8493	84.93%
P-glycoprotein substrate	-	0.6565	65.65%
CYP3A4 substrate	+	0.6107	61.07%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7623	76.23%
CYP3A4 inhibition	-	0.6255	62.55%
CYP2C9 inhibition	-	0.7430	74.30%
CYP2C19 inhibition	-	0.6429	64.29%
CYP2D6 inhibition	-	0.8745	87.45%
CYP1A2 inhibition	+	0.6206	62.06%
CYP2C8 inhibition	+	0.7567	75.67%
CYP inhibitory promiscuity	-	0.7448	74.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7311	73.11%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.8762	87.62%
Skin irritation	-	0.6879	68.79%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7886	78.86%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6069	60.69%
skin sensitisation	-	0.7641	76.41%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6330	63.30%
Acute Oral Toxicity (c)	III	0.4584	45.84%
Estrogen receptor binding	+	0.8660	86.60%
Androgen receptor binding	+	0.6316	63.16%
Thyroid receptor binding	+	0.6262	62.62%
Glucocorticoid receptor binding	+	0.8153	81.53%
Aromatase binding	+	0.7748	77.48%
PPAR gamma	+	0.8002	80.02%
Honey bee toxicity	-	0.8725	87.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	99.24%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.02%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.13%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.21%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.96%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.30%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.61%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.78%	89.00%

Plants that contains it

• Hypericum erectum

Cross-Links

• PubChem: 75104407
• LOTUS: LTS0118375
• wikiData: Q104946721