(3S,3'S,5R,5'R,6S,6'R,9Z,15Z)-5,6-Epoxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3',5'-triol

Details

• Internal ID: db446e15-76df-45ff-b87e-1e0ce092df1d
• 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=CC23C(CC(CC2(O3)C)O)(C)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@]23[C@](O2)(C[C@H](CC3(C)C)O)C
• InChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1
• InChI Key: PGYAYSRVSAJXTE-GCKKOLTKSA-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): 73.20 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 8.72
• H-Bond Acceptor: 4
• 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	+	0.9369	93.69%
Caco-2	-	0.8249	82.49%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5057	50.57%
OATP2B1 inhibitior	-	0.5695	56.95%
OATP1B1 inhibitior	+	0.8274	82.74%
OATP1B3 inhibitior	+	0.9646	96.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9940	99.40%
P-glycoprotein inhibitior	+	0.7500	75.00%
P-glycoprotein substrate	-	0.5589	55.89%
CYP3A4 substrate	+	0.6606	66.06%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7936	79.36%
CYP3A4 inhibition	-	0.7768	77.68%
CYP2C9 inhibition	-	0.7617	76.17%
CYP2C19 inhibition	-	0.6235	62.35%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.8214	82.14%
CYP2C8 inhibition	-	0.5618	56.18%
CYP inhibitory promiscuity	-	0.7321	73.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5529	55.29%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.6529	65.29%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8116	81.16%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.6921	69.21%
skin sensitisation	-	0.6235	62.35%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5830	58.30%
Acute Oral Toxicity (c)	III	0.3640	36.40%
Estrogen receptor binding	+	0.8364	83.64%
Androgen receptor binding	+	0.7133	71.33%
Thyroid receptor binding	+	0.7106	71.06%
Glucocorticoid receptor binding	+	0.8121	81.21%
Aromatase binding	+	0.6062	60.62%
PPAR gamma	+	0.7209	72.09%
Honey bee toxicity	-	0.8090	80.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9092	90.92%

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	97.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.88%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.13%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.55%	98.95%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.24%	91.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL1870	P28702	Retinoid X receptor beta	80.99%	95.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	80.54%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.20%	95.89%

Plants that contains it

• Caltha palustris
• Capsicum annuum
• Cytisus scoparius
• Oryza sativa
• Prunus persica
• Tripterygium wilfordii

Cross-Links

• PubChem: 10908146
• NPASS: NPC39429