[3,7-Dihydroxy-5-methoxy-2,2-dimethyl-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-3,4-dihydrochromen-8-yl]-(3-hydroxyphenyl)methanone

Details

• Internal ID: 9994481e-9b40-47e2-99a1-99777e962982
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [3,7-dihydroxy-5-methoxy-2,2-dimethyl-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-3,4-dihydrochromen-8-yl]-(3-hydroxyphenyl)methanone
• SMILES (Canonical): CC(=C)CCC(CC1=C(C2=C(C(=C1O)C(=O)C3=CC(=CC=C3)O)OC(C(C2)O)(C)C)OC)C(=C)C
• SMILES (Isomeric): CC(=C)CCC(CC1=C(C2=C(C(=C1O)C(=O)C3=CC(=CC=C3)O)OC(C(C2)O)(C)C)OC)C(=C)C
• InChI: InChI=1S/C29H36O6/c1-16(2)11-12-18(17(3)4)14-21-26(33)24(25(32)19-9-8-10-20(30)13-19)28-22(27(21)34-7)15-23(31)29(5,6)35-28/h8-10,13,18,23,30-31,33H,1,3,11-12,14-15H2,2,4-7H3
• InChI Key: SCLYNFTTXATYFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₆
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.25118886 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 5.50
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	-	0.6391	63.91%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.7822	78.22%
OATP1B3 inhibitior	+	0.8767	87.67%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9528	95.28%
P-glycoprotein inhibitior	+	0.7271	72.71%
P-glycoprotein substrate	+	0.6672	66.72%
CYP3A4 substrate	+	0.6929	69.29%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.7692	76.92%
CYP3A4 inhibition	-	0.5698	56.98%
CYP2C9 inhibition	-	0.6509	65.09%
CYP2C19 inhibition	+	0.5268	52.68%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	+	0.7047	70.47%
CYP2C8 inhibition	+	0.7842	78.42%
CYP inhibitory promiscuity	-	0.8002	80.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7445	74.45%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8199	81.99%
Skin irritation	-	0.7293	72.93%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	+	0.5963	59.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.3971	39.71%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5799	57.99%
skin sensitisation	-	0.7901	79.01%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6422	64.22%
Acute Oral Toxicity (c)	III	0.3768	37.68%
Estrogen receptor binding	+	0.7430	74.30%
Androgen receptor binding	+	0.6333	63.33%
Thyroid receptor binding	+	0.6454	64.54%
Glucocorticoid receptor binding	+	0.7965	79.65%
Aromatase binding	+	0.6948	69.48%
PPAR gamma	+	0.7123	71.23%
Honey bee toxicity	-	0.7610	76.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	99.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.90%	96.09%
CHEMBL2535	P11166	Glucose transporter	96.09%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.37%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.32%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.17%	91.19%
CHEMBL233	P35372	Mu opioid receptor	89.15%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.84%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.50%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.88%	93.56%
CHEMBL236	P41143	Delta opioid receptor	85.97%	99.35%
CHEMBL3401	O75469	Pregnane X receptor	85.70%	94.73%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.25%	89.05%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.87%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.57%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.25%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.09%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.31%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.89%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.66%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.21%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.18%	90.71%

Plants that contains it

• Tovomita brevistaminea

Cross-Links

• PubChem: 100943938
• LOTUS: LTS0248731
• wikiData: Q105250263