Parviflorin

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	a4ed86c5-8c1a-47d5-9c3f-6774ef0b769b
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name	(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
SMILES (Canonical)	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC(CC3=CC(OC3=O)C)O)O)O
SMILES (Isomeric)	CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O
InChI	InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31+,32+,33+,34+/m0/s1
InChI Key	YVZIPERWMPDEIZ-GHRGOOLJSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₆₂O₇
Molecular Weight	594.90 g/mol
Exact Mass	594.44955431 g/mol
Topological Polar Surface Area (TPSA)	105.00 Å²
XlogP	8.60
Atomic LogP (AlogP)	7.08
H-Bond Acceptor	7
H-Bond Donor	3
Rotatable Bonds	23

Synonyms

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CHEMBL448258

SCHEMBL14666083

CHEBI:176190

152378-19-3

(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-uran-5-one

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	+	0.9762	97.62%
Caco-2	-	0.8198	81.98%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	0.5657	56.57%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6111	61.11%
P-glycoprotein substrate	-	0.6133	61.33%
CYP3A4 substrate	+	0.6074	60.74%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7070	70.70%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.6620	66.20%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.7836	78.36%
CYP2C8 inhibition	-	0.7412	74.12%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5983	59.83%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8834	88.34%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4444	44.44%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5541	55.41%
skin sensitisation	-	0.8256	82.56%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8411	84.11%
Acute Oral Toxicity (c)	III	0.4228	42.28%
Estrogen receptor binding	+	0.7344	73.44%
Androgen receptor binding	+	0.5497	54.97%
Thyroid receptor binding	-	0.6450	64.50%
Glucocorticoid receptor binding	-	0.6209	62.09%
Aromatase binding	+	0.5923	59.23%
PPAR gamma	-	0.5459	54.59%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6403	64.03%
Fish aquatic toxicity	+	0.9781	97.81%

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
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.09%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	90.96%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.90%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.45%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.77%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.26%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.23%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.12%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.78%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.52%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.08%	100.00%

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.