CID 10009558

Details

• Internal ID: 4fd90cbc-ed4c-4fa9-ab00-b1913452ba92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C
• SMILES (Isomeric): C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]12[C@@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
• InChI: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41-,42+/m0/s1
• InChI Key: SJWWTRQNNRNTPU-VBQCOPFISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₈O₆
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.42333957 g/mol
• Topological Polar Surface Area (TPSA): 96.40 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 8.69
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9662	96.62%
Caco-2	-	0.8337	83.37%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6996	69.96%
OATP2B1 inhibitior	+	0.8584	85.84%
OATP1B1 inhibitior	+	0.8066	80.66%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9764	97.64%
P-glycoprotein inhibitior	+	0.7843	78.43%
P-glycoprotein substrate	+	0.5168	51.68%
CYP3A4 substrate	+	0.7020	70.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.6305	63.05%
CYP2C9 inhibition	-	0.7715	77.15%
CYP2C19 inhibition	-	0.7396	73.96%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.8509	85.09%
CYP2C8 inhibition	+	0.5410	54.10%
CYP inhibitory promiscuity	-	0.8976	89.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9156	91.56%
Carcinogenicity (trinary)	Non-required	0.6281	62.81%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.5933	59.33%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7416	74.16%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.7926	79.26%
skin sensitisation	-	0.6772	67.72%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5654	56.54%
Acute Oral Toxicity (c)	I	0.4560	45.60%
Estrogen receptor binding	+	0.8369	83.69%
Androgen receptor binding	+	0.7398	73.98%
Thyroid receptor binding	+	0.7148	71.48%
Glucocorticoid receptor binding	+	0.8035	80.35%
Aromatase binding	+	0.6033	60.33%
PPAR gamma	+	0.7279	72.79%
Honey bee toxicity	-	0.6980	69.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9958	99.58%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	354.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.60%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.55%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.73%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.51%	97.25%

Plants that contains it

• Solanum lycopersicum

Cross-Links

• PubChem: 10009558
• NPASS: NPC268556