18-Butoxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

Details

• Internal ID: 4ce3a11b-416b-4be7-90cb-1532314d7d3f
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 18-butoxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
• SMILES (Canonical): CCCCOC1C(C(OC2=C1C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C)C
• SMILES (Isomeric): CCCCOC1C(C(OC2=C1C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C)C
• InChI: InChI=1S/C29H32O5/c1-6-7-15-31-25-17(2)18(3)32-26-20-13-14-29(4,5)34-27(20)23-21(19-11-9-8-10-12-19)16-22(30)33-28(23)24(25)26/h8-14,16-18,25H,6-7,15H2,1-5H3
• InChI Key: ZHFUOBRTYSARSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₅
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.22497412 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.92
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.6319	63.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7842	78.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8391	83.91%
OATP1B3 inhibitior	+	0.8656	86.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9888	98.88%
P-glycoprotein inhibitior	+	0.9667	96.67%
P-glycoprotein substrate	+	0.5930	59.30%
CYP3A4 substrate	+	0.6574	65.74%
CYP2C9 substrate	-	0.6220	62.20%
CYP2D6 substrate	-	0.8204	82.04%
CYP3A4 inhibition	-	0.7182	71.82%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5184	51.84%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.7834	78.34%
CYP inhibitory promiscuity	+	0.6621	66.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5803	58.03%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.8084	80.84%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8954	89.54%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8299	82.99%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.5472	54.72%
Estrogen receptor binding	+	0.8747	87.47%
Androgen receptor binding	+	0.8442	84.42%
Thyroid receptor binding	+	0.6802	68.02%
Glucocorticoid receptor binding	+	0.9016	90.16%
Aromatase binding	+	0.7285	72.85%
PPAR gamma	+	0.7700	77.00%
Honey bee toxicity	-	0.7956	79.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6248	62.48%
Fish aquatic toxicity	+	0.9957	99.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.81%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	95.37%	93.31%
CHEMBL240	Q12809	HERG	95.17%	89.76%
CHEMBL221	P23219	Cyclooxygenase-1	95.01%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.13%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.71%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.05%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.46%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.39%	91.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.22%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.77%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.55%	95.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.85%	92.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.50%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.68%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.58%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.95%	96.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.82%	96.09%

Plants that contains it

• Calophyllum inophyllum

Cross-Links

• PubChem: 162963281
• LOTUS: LTS0122734
• wikiData: Q105375704