6-octadec-16-enyl-6H-chromeno[4,3-b]chromen-7-one

Details

• Internal ID: 1eab3634-9a07-44eb-b111-d85f39c36b6f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 6-octadec-16-enyl-6H-chromeno[4,3-b]chromen-7-one
• SMILES (Canonical): CC=CCCCCCCCCCCCCCCCC1C2=C(C3=CC=CC=C3O1)OC4=CC=CC=C4C2=O
• SMILES (Isomeric): CC=CCCCCCCCCCCCCCCCC1C2=C(C3=CC=CC=C3O1)OC4=CC=CC=C4C2=O
• InChI: InChI=1S/C34H44O3/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/h2-3,18-25,31H,4-17,26H2,1H3
• InChI Key: NMWIAIPMZASPNI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₃
• Molecular Weight: 500.70 g/mol
• Exact Mass: 500.32904526 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 11.30
• Atomic LogP (AlogP): 10.32
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 16

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	-	0.7531	75.31%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5526	55.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7929	79.29%
OATP1B3 inhibitior	+	0.9755	97.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9387	93.87%
P-glycoprotein inhibitior	+	0.8987	89.87%
P-glycoprotein substrate	-	0.5292	52.92%
CYP3A4 substrate	+	0.6435	64.35%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.7592	75.92%
CYP3A4 inhibition	-	0.7421	74.21%
CYP2C9 inhibition	-	0.7820	78.20%
CYP2C19 inhibition	+	0.6403	64.03%
CYP2D6 inhibition	-	0.8666	86.66%
CYP1A2 inhibition	+	0.8438	84.38%
CYP2C8 inhibition	-	0.6001	60.01%
CYP inhibitory promiscuity	+	0.6092	60.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	-	0.9683	96.83%
Eye irritation	-	0.8730	87.30%
Skin irritation	-	0.6868	68.68%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8291	82.91%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7017	70.17%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5874	58.74%
Acute Oral Toxicity (c)	III	0.5464	54.64%
Estrogen receptor binding	+	0.7158	71.58%
Androgen receptor binding	+	0.8840	88.40%
Thyroid receptor binding	-	0.6232	62.32%
Glucocorticoid receptor binding	-	0.5135	51.35%
Aromatase binding	-	0.5663	56.63%
PPAR gamma	+	0.5487	54.87%
Honey bee toxicity	-	0.8409	84.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9792	97.92%

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	97.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.35%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.89%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.72%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.00%	96.37%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.17%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.30%	93.99%

Plants that contains it

• Conchocarpus heterophyllus

Cross-Links

• PubChem: 163016877
• LOTUS: LTS0200927
• wikiData: Q104172649