Tremuloidin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	812f91ec-2fb3-457e-aedf-cc26a5dd3489
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name	[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate
SMILES (Canonical)	C1=CC=C(C=C1)C(=O)OC2C(C(C(OC2OC3=CC=CC=C3CO)CO)O)O
SMILES (Isomeric)	C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)O)O
InChI	InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
InChI Key	FWPNCAYVELBDRB-BFMVXSJESA-N
Popularity	70 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₂O₈
Molecular Weight	390.40 g/mol
Exact Mass	390.13146766 g/mol
Topological Polar Surface Area (TPSA)	126.00 Å²
XlogP	1.00
Atomic LogP (AlogP)	0.22
H-Bond Acceptor	8
H-Bond Donor	4
Rotatable Bonds	6

Synonyms

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529-66-8

tremuldin

UNII-F2UU914Q2B

F2UU914Q2B

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate

beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl, 2-benzoate

2'-benzoylsalicin

2'-O-benzoylsalicin

SALICIN 2-BENZOATE

CHEMBL516994

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7791	77.91%
Caco-2	-	0.8058	80.58%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6516	65.16%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8047	80.47%
P-glycoprotein inhibitior	-	0.5833	58.33%
P-glycoprotein substrate	-	0.9119	91.19%
CYP3A4 substrate	+	0.5368	53.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8570	85.70%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8789	87.89%
CYP2C19 inhibition	-	0.9210	92.10%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.9357	93.57%
CYP2C8 inhibition	-	0.6248	62.48%
CYP inhibitory promiscuity	-	0.7291	72.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7010	70.10%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.8784	87.84%
Skin irritation	-	0.8497	84.97%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5341	53.41%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.6694	66.94%
skin sensitisation	-	0.8539	85.39%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7460	74.60%
Acute Oral Toxicity (c)	III	0.6114	61.14%
Estrogen receptor binding	-	0.4772	47.72%
Androgen receptor binding	-	0.6260	62.60%
Thyroid receptor binding	-	0.5762	57.62%
Glucocorticoid receptor binding	-	0.7240	72.40%
Aromatase binding	-	0.6534	65.34%
PPAR gamma	-	0.5420	54.20%
Honey bee toxicity	-	0.8038	80.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7614	76.14%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	93.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.10%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.10%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.73%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.04%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.74%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.75%	90.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.27%	97.53%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Populus grandidentata