Sabphenol B

Details

• Internal ID: 38b70dae-fab1-49e6-bff9-06ac86ec0860
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 3,4-dihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(3-methylbut-2-enyl)benzaldehyde
• SMILES (Canonical): CC(=CCC1=C(C=C(C(=C1O)O)CC=C(C)CO)C=O)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C(=C1O)O)C/C=C(\C)/CO)C=O)C
• InChI: InChI=1S/C17H22O4/c1-11(2)4-7-15-14(10-19)8-13(16(20)17(15)21)6-5-12(3)9-18/h4-5,8,10,18,20-21H,6-7,9H2,1-3H3/b12-5+
• InChI Key: SRNFRMCXSNGZTJ-LFYBBSHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.6648	66.48%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8702	87.02%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.6983	69.83%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5791	57.91%
P-glycoprotein inhibitior	-	0.8764	87.64%
P-glycoprotein substrate	-	0.8382	83.82%
CYP3A4 substrate	-	0.5359	53.59%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8041	80.41%
CYP3A4 inhibition	+	0.6624	66.24%
CYP2C9 inhibition	+	0.5536	55.36%
CYP2C19 inhibition	+	0.5279	52.79%
CYP2D6 inhibition	-	0.6594	65.94%
CYP1A2 inhibition	+	0.8398	83.98%
CYP2C8 inhibition	-	0.8515	85.15%
CYP inhibitory promiscuity	-	0.6310	63.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7830	78.30%
Carcinogenicity (trinary)	Non-required	0.7159	71.59%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.5532	55.32%
Skin irritation	-	0.7516	75.16%
Skin corrosion	-	0.8966	89.66%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5929	59.29%
Micronuclear	-	0.7819	78.19%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.4937	49.37%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6392	63.92%
Acute Oral Toxicity (c)	III	0.6255	62.55%
Estrogen receptor binding	+	0.8563	85.63%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	+	0.5507	55.07%
Glucocorticoid receptor binding	+	0.8416	84.16%
Aromatase binding	+	0.7291	72.91%
PPAR gamma	+	0.9387	93.87%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.07%	91.49%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.62%	98.11%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.34%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.76%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.36%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.71%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.75%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.70%	90.00%

Plants that contains it

• Chrysosplenium americanum
• Eriocapitella tomentosa
• Eritrichium sericeum
• Olea europaea
• Phlogacanthus tubiflorus
• Sabia japonica
• Woodsia manchuriensis

Cross-Links

• PubChem: 44477997
• NPASS: NPC159464