Scutigeral

Details

• Internal ID: 2666a8be-25a6-4ada-b289-e7101dfa8c70
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
• InChI: InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
• InChI Key: XQTQSUUULVXJPG-JTCWOHKRSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.89
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• 65195-50-8
• 1-Formyl-3-hydroxyneogrifolin
• 1-formyl-3-hydroxy-neogrifolin
• SCHEMBL3982398
• SCHEMBL4908476
• CHEBI:174956
• DTXSID901318437
• 2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
• 2,3,4-Trihydroxy-6-methyl-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzaldehyde
• 2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	+	0.5109	51.09%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8120	81.20%
OATP2B1 inhibitior	-	0.7154	71.54%
OATP1B1 inhibitior	+	0.7570	75.70%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8117	81.17%
P-glycoprotein inhibitior	-	0.6123	61.23%
P-glycoprotein substrate	-	0.8710	87.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8143	81.43%
CYP3A4 inhibition	+	0.5504	55.04%
CYP2C9 inhibition	+	0.6538	65.38%
CYP2C19 inhibition	+	0.6501	65.01%
CYP2D6 inhibition	-	0.7138	71.38%
CYP1A2 inhibition	+	0.7566	75.66%
CYP2C8 inhibition	-	0.8574	85.74%
CYP inhibitory promiscuity	-	0.6023	60.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.7915	79.15%
Skin irritation	-	0.6495	64.95%
Skin corrosion	-	0.8979	89.79%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7984	79.84%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.5823	58.23%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5159	51.59%
Acute Oral Toxicity (c)	III	0.5922	59.22%
Estrogen receptor binding	+	0.8181	81.81%
Androgen receptor binding	+	0.5864	58.64%
Thyroid receptor binding	+	0.6944	69.44%
Glucocorticoid receptor binding	+	0.7836	78.36%
Aromatase binding	+	0.6897	68.97%
PPAR gamma	+	0.9074	90.74%
Honey bee toxicity	-	0.8633	86.33%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.18%	98.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.56%	92.08%
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.88%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.01%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.00%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.32%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.94%	96.90%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.11%	83.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5317377
• LOTUS: LTS0101373
• wikiData: Q77368249