Neoflor

Details

• Internal ID: 5b372d66-458d-44ac-b24b-03fc1520e277
• 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=CC2(C(CC(CC2(C)O)O)(C)C)O
• 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@@]2([C@](C[C@H](CC2(C)C)O)(C)O)O
• InChI: InChI=1S/C40H58O5/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(45)37(7,8)26-34(42)28-39(40,10)44/h11-21,23-24,33-34,41-45H,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: MMYRDQLKHIDOMP-YXDTYOJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₅
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.42842495 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.67
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9272	92.72%
Caco-2	-	0.8328	83.28%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6568	65.68%
OATP2B1 inhibitior	-	0.5680	56.80%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9890	98.90%
P-glycoprotein inhibitior	+	0.7378	73.78%
P-glycoprotein substrate	-	0.5193	51.93%
CYP3A4 substrate	+	0.6511	65.11%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8063	80.63%
CYP3A4 inhibition	-	0.8960	89.60%
CYP2C9 inhibition	-	0.8178	81.78%
CYP2C19 inhibition	-	0.7127	71.27%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.9032	90.32%
CYP2C8 inhibition	-	0.6329	63.29%
CYP inhibitory promiscuity	-	0.8685	86.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.6986	69.86%
Skin corrosion	-	0.9208	92.08%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8441	84.41%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5796	57.96%
skin sensitisation	-	0.5425	54.25%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5826	58.26%
Acute Oral Toxicity (c)	III	0.4950	49.50%
Estrogen receptor binding	+	0.7862	78.62%
Androgen receptor binding	+	0.7009	70.09%
Thyroid receptor binding	+	0.6964	69.64%
Glucocorticoid receptor binding	+	0.7662	76.62%
Aromatase binding	+	0.6095	60.95%
PPAR gamma	+	0.7059	70.59%
Honey bee toxicity	-	0.7952	79.52%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9471	94.71%

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	96.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.57%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.32%	91.11%
CHEMBL4208	P20618	Proteasome component C5	84.47%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.06%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.96%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL1870	P28702	Retinoid X receptor beta	81.41%	95.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	80.99%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	80.80%	91.67%

Plants that contains it

• Trollius europaeus

Cross-Links

• PubChem: 14701076
• LOTUS: LTS0249664
• wikiData: Q105168199