6-octadecyl-6H-chromeno[4,3-b]chromen-7-one

Details

• Internal ID: 064ed5a0-a3a5-4c1a-827b-6a40497b8f6f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 6-octadecyl-6H-chromeno[4,3-b]chromen-7-one
• InChI: InChI=1S/C34H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-31-32-33(35)27-22-18-20-24-29(27)37-34(32)28-23-19-21-25-30(28)36-31/h18-25,31H,2-17,26H2,1H3
• InChI Key: UEBCZZMNIGMUBF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆O₃
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.34469533 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 12.10
• Atomic LogP (AlogP): 10.55
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7518	75.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.4586	45.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8410	84.10%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9259	92.59%
P-glycoprotein inhibitior	+	0.8953	89.53%
P-glycoprotein substrate	+	0.5641	56.41%
CYP3A4 substrate	+	0.6100	61.00%
CYP2C9 substrate	-	0.8455	84.55%
CYP2D6 substrate	-	0.7344	73.44%
CYP3A4 inhibition	-	0.8365	83.65%
CYP2C9 inhibition	-	0.7559	75.59%
CYP2C19 inhibition	+	0.6835	68.35%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	+	0.8591	85.91%
CYP2C8 inhibition	-	0.5784	57.84%
CYP inhibitory promiscuity	-	0.5781	57.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6490	64.90%
Eye corrosion	-	0.9697	96.97%
Eye irritation	-	0.8237	82.37%
Skin irritation	-	0.6778	67.78%
Skin corrosion	-	0.9070	90.70%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7599	75.99%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8175	81.75%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6255	62.55%
Acute Oral Toxicity (c)	III	0.6153	61.53%
Estrogen receptor binding	+	0.7742	77.42%
Androgen receptor binding	+	0.8850	88.50%
Thyroid receptor binding	-	0.5903	59.03%
Glucocorticoid receptor binding	-	0.4727	47.27%
Aromatase binding	-	0.5295	52.95%
PPAR gamma	+	0.5829	58.29%
Honey bee toxicity	-	0.9191	91.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7556	75.56%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.64%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.23%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.49%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.94%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.25%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.36%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.23%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	85.66%	93.31%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.32%	96.37%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.71%	91.81%
CHEMBL1951	P21397	Monoamine oxidase A	83.28%	91.49%
CHEMBL240	Q12809	HERG	82.72%	89.76%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.19%	80.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%

Plants that contains it

• Conchocarpus heterophyllus

Cross-Links

• PubChem: 162820157
• LOTUS: LTS0042215
• wikiData: Q104198110