CID 162936689

Details

• Internal ID: 537755ff-4774-46b1-92a3-6ff87918ff76
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C
• SMILES (Isomeric): C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C
• InChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)28-40(35,10)44)15-11-12-16-30(2)18-14-20-32(4)22-24-36(43)39(9)27-34(42)26-38(39,7)8/h11-22,24,33-34,41-42,44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,29-15+,30-16+,31-19+,32-20+/t23?,33-,34-,39-,40+/m0/s1
• InChI Key: CHUCTZTVUGPRQU-YHHVKFGRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₄
• Molecular Weight: 600.90 g/mol
• Exact Mass: 600.41786026 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 8.77
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	-	0.8214	82.14%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6767	67.67%
OATP2B1 inhibitior	+	0.5752	57.52%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9925	99.25%
P-glycoprotein inhibitior	+	0.7582	75.82%
P-glycoprotein substrate	-	0.5545	55.45%
CYP3A4 substrate	+	0.6483	64.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.8183	81.83%
CYP2C9 inhibition	-	0.7875	78.75%
CYP2C19 inhibition	-	0.7664	76.64%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.8595	85.95%
CYP2C8 inhibition	-	0.7337	73.37%
CYP inhibitory promiscuity	-	0.8477	84.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5975	59.75%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9118	91.18%
Skin irritation	+	0.5655	56.55%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7449	74.49%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6921	69.21%
skin sensitisation	+	0.4862	48.62%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6309	63.09%
Acute Oral Toxicity (c)	I	0.4589	45.89%
Estrogen receptor binding	+	0.8084	80.84%
Androgen receptor binding	+	0.6887	68.87%
Thyroid receptor binding	+	0.7006	70.06%
Glucocorticoid receptor binding	+	0.8139	81.39%
Aromatase binding	+	0.5511	55.11%
PPAR gamma	+	0.6920	69.20%
Honey bee toxicity	-	0.8159	81.59%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9850	98.50%

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	97.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.34%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.77%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.41%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.86%	89.00%

Plants that contains it

• Asparagus falcatus

Cross-Links

• PubChem: 162936689
• LOTUS: LTS0189886
• wikiData: Q104959293