7-Angeloylplatynecine

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	c2248d73-45f5-4a5e-b577-fd46498d9bb0
Taxonomy	Organoheterocyclic compounds > Pyrrolizidines
IUPAC Name	[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical)	CC=C(C)C(=O)OC1CCN2C1C(CC2)CO
SMILES (Isomeric)	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO
InChI	InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12-/m1/s1
InChI Key	JVBOUYIVPAHNGB-YHTXKQJMSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₂₁NO₃
Molecular Weight	239.31 g/mol
Exact Mass	239.15214353 g/mol
Topological Polar Surface Area (TPSA)	49.80 Å²
XlogP	1.30
Atomic LogP (AlogP)	0.95
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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7-Angeloylplatynecine

JL95J1O4C6

UNII-JL95J1O4C6

((1R,7S,8R)-7-(Hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl) (Z)-2-methylbut-2-enoate

2-Butenoic acid, 2-methyl-, (1R,7S,7aR)-hexahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, (2Z)-

94054-32-7

2-Butenoic acid, 2-methyl-, hexahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, (1R-(1alpha(Z),7alpha,7abeta))-

7-Angeloylplatinecine

JVBOUYIVPAHNGB-YHTXKQJMSA-N

2-BUTENOIC ACID, 2-METHYL-, HEXAHYDRO-7-(HYDROXYMETHYL)-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(Z),7.ALPHA.,7A.BETA.))-

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	+	0.9802	98.02%
Caco-2	+	0.8631	86.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6833	68.33%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9472	94.72%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.8221	82.21%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8472	84.72%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.7742	77.42%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7702	77.02%
CYP3A4 inhibition	-	0.9704	97.04%
CYP2C9 inhibition	-	0.8856	88.56%
CYP2C19 inhibition	-	0.8994	89.94%
CYP2D6 inhibition	-	0.8558	85.58%
CYP1A2 inhibition	-	0.6635	66.35%
CYP2C8 inhibition	-	0.9677	96.77%
CYP inhibitory promiscuity	-	0.8539	85.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5092	50.92%
Eye corrosion	-	0.9694	96.94%
Eye irritation	-	0.9763	97.63%
Skin irritation	-	0.7524	75.24%
Skin corrosion	-	0.8688	86.88%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5129	51.29%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.9875	98.75%
skin sensitisation	-	0.8383	83.83%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7772	77.72%
Acute Oral Toxicity (c)	III	0.6101	61.01%
Estrogen receptor binding	-	0.9170	91.70%
Androgen receptor binding	-	0.7481	74.81%
Thyroid receptor binding	-	0.6008	60.08%
Glucocorticoid receptor binding	-	0.7093	70.93%
Aromatase binding	-	0.8899	88.99%
PPAR gamma	-	0.8592	85.92%
Honey bee toxicity	-	0.7482	74.82%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	-	0.7812	78.12%

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
CHEMBL4040	P28482	MAP kinase ERK2	99.48%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.03%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.72%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.19%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.80%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.71%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.06%	95.50%

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.

Castilleja rhexifolia

Ligularia fischeri

Senecio chrysocoma

Senecio hydrophilus

Senecio ovatus subsp. stabianus