(10,12,13,14,23-Pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	ff5015fa-190e-4829-9912-eec97e31f53d
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name	(10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate
SMILES (Canonical)	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4CC3)O)O)O)(C)O)C)O)C
SMILES (Isomeric)	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4CC3)O)O)O)(C)O)C)O)C
InChI	InChI=1S/C32H49NO8/c1-6-17(3)27(36)40-23-11-12-28(4)20-8-9-21-30(28,41-32(20,23)39)13-19-18-15-33-14-16(2)7-10-22(33)29(5,37)24(18)25(34)26(35)31(19,21)38/h6,16,18-26,34-35,37-39H,7-15H2,1-5H3
InChI Key	VZBCOPRNVQLISP-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₂H₄₉NO₈
Molecular Weight	575.70 g/mol
Exact Mass	575.34581752 g/mol
Topological Polar Surface Area (TPSA)	140.00 Å²
XlogP	1.70
Atomic LogP (AlogP)	1.73
H-Bond Acceptor	9
H-Bond Donor	5
Rotatable Bonds	2

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6211	62.11%
Caco-2	-	0.8026	80.26%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4258	42.58%
OATP2B1 inhibitior	-	0.7112	71.12%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7336	73.36%
P-glycoprotein inhibitior	+	0.6042	60.42%
P-glycoprotein substrate	+	0.5439	54.39%
CYP3A4 substrate	+	0.7281	72.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.9679	96.79%
CYP2C9 inhibition	-	0.9074	90.74%
CYP2C19 inhibition	-	0.9063	90.63%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.9094	90.94%
CYP2C8 inhibition	+	0.6033	60.33%
CYP inhibitory promiscuity	-	0.9646	96.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4328	43.28%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9417	94.17%
Skin irritation	-	0.7266	72.66%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4806	48.06%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5589	55.89%
skin sensitisation	-	0.8394	83.94%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5950	59.50%
Acute Oral Toxicity (c)	III	0.5918	59.18%
Estrogen receptor binding	+	0.7076	70.76%
Androgen receptor binding	+	0.7529	75.29%
Thyroid receptor binding	-	0.5395	53.95%
Glucocorticoid receptor binding	-	0.5212	52.12%
Aromatase binding	+	0.6930	69.30%
PPAR gamma	+	0.6818	68.18%
Honey bee toxicity	-	0.6564	65.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5945	59.45%
Fish aquatic toxicity	+	0.8693	86.93%

Targets

Top

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	97.68%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.63%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.09%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.97%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.65%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.33%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.02%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.84%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.83%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.43%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.94%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.81%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.80%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.78%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.03%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.66%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	82.42%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.08%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.37%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.16%	95.50%

Plants that contains it

Top

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.