CID 162925007

Details

• Internal ID: 324e27d0-3606-45e1-988f-d3af3d0eca39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C2C(CC(CC2(C)O)O)(C)C)C)C
• SMILES (Isomeric): CC1=C(C(C[C@@H](C1)O)(C)C)/C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C2[C@](C[C@H](CC2(C)C)O)(C)O)\C)\C
• InChI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,29-15+,30-16+,31-19+,32-20+/t24?,34-,35+,40-/m1/s1
• InChI Key: GRSPARSXNHKGDG-PRGSYSMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₃
• Molecular Weight: 584.90 g/mol
• Exact Mass: 584.42294564 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 9.51
• H-Bond Acceptor: 3
• 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	+	0.9801	98.01%
Caco-2	-	0.8211	82.11%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5573	55.73%
OATP2B1 inhibitior	+	0.5754	57.54%
OATP1B1 inhibitior	+	0.7954	79.54%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9949	99.49%
P-glycoprotein inhibitior	+	0.7619	76.19%
P-glycoprotein substrate	-	0.5065	50.65%
CYP3A4 substrate	+	0.6564	65.64%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.7974	79.74%
CYP3A4 inhibition	-	0.8120	81.20%
CYP2C9 inhibition	-	0.6025	60.25%
CYP2C19 inhibition	+	0.5916	59.16%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8888	88.88%
CYP2C8 inhibition	+	0.4511	45.11%
CYP inhibitory promiscuity	-	0.5679	56.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.5585	55.85%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.6537	65.37%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.5445	54.45%
Human Ether-a-go-go-Related Gene inhibition	+	0.8754	87.54%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.7656	76.56%
skin sensitisation	+	0.6147	61.47%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7394	73.94%
Acute Oral Toxicity (c)	III	0.4456	44.56%
Estrogen receptor binding	+	0.8041	80.41%
Androgen receptor binding	+	0.6849	68.49%
Thyroid receptor binding	+	0.7118	71.18%
Glucocorticoid receptor binding	+	0.8576	85.76%
Aromatase binding	+	0.5193	51.93%
PPAR gamma	+	0.7073	70.73%
Honey bee toxicity	-	0.8114	81.14%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9342	93.42%

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	95.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.69%	90.17%
CHEMBL1870	P28702	Retinoid X receptor beta	85.55%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.34%	100.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	83.33%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.91%	91.67%
CHEMBL2581	P07339	Cathepsin D	82.57%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.16%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.04%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.70%	95.56%

Plants that contains it

• Erythranthe lutea
• Impatiens noli-tangere

Cross-Links

• PubChem: 162925007
• LOTUS: LTS0087247
• wikiData: Q105016402