Buddlenol B

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	12bc18c8-1cc6-4996-b08b-f5b133c0965e
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
SMILES (Canonical)	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C=CCO
SMILES (Isomeric)	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO
InChI	InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+
InChI Key	LCXGTSCVCJANHX-AATRIKPKSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₁H₃₆O₁₁
Molecular Weight	584.60 g/mol
Exact Mass	584.22576196 g/mol
Topological Polar Surface Area (TPSA)	157.00 Å²
XlogP	2.00
Atomic LogP (AlogP)	3.12
H-Bond Acceptor	11
H-Bond Donor	5
Rotatable Bonds	13

Synonyms

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Threo-Buddlenol B

G-b-S-c-CA

bmse010108

CHEMBL1761831

erythro-Guaiacylglycerol-beta-O-4'dehydrodisinapyl Ether

threo-Guaiacylglycerol-beta-O-4'-dehydrodisinapyl ether

844637-85-0

CHEBI:86632

G(8-O-4)S(8-5)G

Q27105114

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	+	0.9707	97.07%
Caco-2	-	0.7758	77.58%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5774	57.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8226	82.26%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9729	97.29%
P-glycoprotein inhibitior	+	0.8148	81.48%
P-glycoprotein substrate	-	0.5675	56.75%
CYP3A4 substrate	+	0.6232	62.32%
CYP2C9 substrate	-	0.6140	61.40%
CYP2D6 substrate	-	0.6612	66.12%
CYP3A4 inhibition	-	0.5708	57.08%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5317	53.17%
CYP2D6 inhibition	-	0.8983	89.83%
CYP1A2 inhibition	-	0.6058	60.58%
CYP2C8 inhibition	+	0.7161	71.61%
CYP inhibitory promiscuity	+	0.8999	89.99%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5322	53.22%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.8353	83.53%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8175	81.75%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7711	77.11%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.6168	61.68%
Estrogen receptor binding	+	0.8398	83.98%
Androgen receptor binding	+	0.7016	70.16%
Thyroid receptor binding	+	0.6465	64.65%
Glucocorticoid receptor binding	+	0.7221	72.21%
Aromatase binding	+	0.5362	53.62%
PPAR gamma	+	0.6692	66.92%
Honey bee toxicity	-	0.7883	78.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8618	86.18%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.55%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.18%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.57%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.84%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.80%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.02%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.08%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.73%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.60%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.81%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.38%	86.92%
CHEMBL2581	P07339	Cathepsin D	81.06%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.04%	89.44%

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.