CID 162939688

Details

• Internal ID: 36562f02-2e03-4023-9145-b7f425abcc33
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(CO)C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C)C=CC=C(C)C(=O)CC23C(CC(CC2(O3)C)O)(C)C
• SMILES (Isomeric): CC(=CC=CC=C(C)C=CC=C(CO)C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C)C=CC=C(C)C(=O)CC23C(CC(CC2(O3)C)O)(C)C
• InChI: InChI=1S/C42H58O7/c1-29(17-13-19-31(3)36(46)27-42-39(7,8)23-34(45)24-41(42,10)49-42)15-11-12-16-30(2)18-14-20-33(28-43)21-22-37-38(5,6)25-35(48-32(4)44)26-40(37,9)47/h11-21,34-35,43,45,47H,23-28H2,1-10H3
• InChI Key: AQLRNQCFQNNMJA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₈O₇
• Molecular Weight: 674.90 g/mol
• Exact Mass: 674.41825418 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 7.66
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	-	0.8408	84.08%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7505	75.05%
OATP2B1 inhibitior	+	0.7176	71.76%
OATP1B1 inhibitior	+	0.8094	80.94%
OATP1B3 inhibitior	+	0.9210	92.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9791	97.91%
P-glycoprotein inhibitior	+	0.7795	77.95%
P-glycoprotein substrate	+	0.5882	58.82%
CYP3A4 substrate	+	0.7209	72.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.6420	64.20%
CYP2C9 inhibition	-	0.7280	72.80%
CYP2C19 inhibition	-	0.7964	79.64%
CYP2D6 inhibition	-	0.9320	93.20%
CYP1A2 inhibition	-	0.7811	78.11%
CYP2C8 inhibition	+	0.5996	59.96%
CYP inhibitory promiscuity	-	0.8905	89.05%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6373	63.73%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9074	90.74%
Skin irritation	-	0.6535	65.35%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6903	69.03%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.7024	70.24%
skin sensitisation	-	0.7573	75.73%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5442	54.42%
Acute Oral Toxicity (c)	III	0.4220	42.20%
Estrogen receptor binding	+	0.8496	84.96%
Androgen receptor binding	+	0.7509	75.09%
Thyroid receptor binding	+	0.7075	70.75%
Glucocorticoid receptor binding	+	0.8157	81.57%
Aromatase binding	+	0.6107	61.07%
PPAR gamma	+	0.7343	73.43%
Honey bee toxicity	-	0.6949	69.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.34%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.87%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.62%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.86%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162939688
• LOTUS: LTS0233449
• wikiData: Q104916921