19'-Hydroxyfucoxanthinol

Details

• Internal ID: def6d922-d928-426c-af56-21a19f352929
• 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)O)(C)C)C=CC=C(C)C(=O)CC23C(CC(CC2(O3)C)O)(C)C
• SMILES (Isomeric): C/C(=C\C=C\C=C(/C)\C=C\C=C(/CO)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C(=O)C[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C
• InChI: InChI=1S/C40H56O6/c1-28(16-12-18-30(3)34(44)26-40-37(6,7)23-33(43)25-39(40,9)46-40)14-10-11-15-29(2)17-13-19-31(27-41)20-21-35-36(4,5)22-32(42)24-38(35,8)45/h10-20,32-33,41-43,45H,22-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,31-19-/t21?,32-,33-,38+,39+,40-/m0/s1
• InChI Key: FFSKZYCAMGRBHN-JKJJPJQVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₆
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.40768950 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 7.09
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 11

Synonyms

• DTXSID301348018
• 179948-56-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9584	95.84%
Caco-2	-	0.8359	83.59%
Blood Brain Barrier	+	0.6106	61.06%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5745	57.45%
OATP2B1 inhibitior	+	0.7169	71.69%
OATP1B1 inhibitior	+	0.8217	82.17%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8317	83.17%
BSEP inhibitior	+	0.9859	98.59%
P-glycoprotein inhibitior	+	0.7604	76.04%
P-glycoprotein substrate	+	0.5774	57.74%
CYP3A4 substrate	+	0.6969	69.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.7624	76.24%
CYP2C9 inhibition	-	0.7751	77.51%
CYP2C19 inhibition	-	0.7708	77.08%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	-	0.8161	81.61%
CYP2C8 inhibition	+	0.5334	53.34%
CYP inhibitory promiscuity	-	0.8491	84.91%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6535	65.35%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9076	90.76%
Skin irritation	-	0.6639	66.39%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6617	66.17%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.7330	73.30%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5191	51.91%
Acute Oral Toxicity (c)	III	0.4853	48.53%
Estrogen receptor binding	+	0.8352	83.52%
Androgen receptor binding	+	0.7392	73.92%
Thyroid receptor binding	+	0.7043	70.43%
Glucocorticoid receptor binding	+	0.8057	80.57%
Aromatase binding	+	0.6408	64.08%
PPAR gamma	+	0.7501	75.01%
Honey bee toxicity	-	0.7849	78.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9680	96.80%

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	98.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.45%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.41%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.64%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.68%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162906011
• LOTUS: LTS0203853
• wikiData: Q104994657