[(1S,2S,6S,9S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-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] 3,4-dimethoxybenzoate

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	f11f9814-3d4b-4be3-8238-77f7c4ccce91
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name	[(1S,2S,6S,9S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-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] 3,4-dimethoxybenzoate
SMILES (Canonical)	CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O
SMILES (Isomeric)	C[C@H]1CC[C@H]2C([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O
InChI	InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24-,25+,26-,27-,28+,29+,30-,32-,33?,34+,35-,36-/m0/s1
InChI Key	LQZYJVWXEFXUJG-GJNBTCBISA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₅₁NO₁₀
Molecular Weight	657.80 g/mol
Exact Mass	657.35129682 g/mol
Topological Polar Surface Area (TPSA)	158.00 Å²
XlogP	2.10
Atomic LogP (AlogP)	2.10
H-Bond Acceptor	11
H-Bond Donor	5
Rotatable Bonds	4

Synonyms

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There are no found synonyms.

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	-	0.4833	48.33%
Caco-2	-	0.8417	84.17%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4629	46.29%
OATP2B1 inhibitior	-	0.7181	71.81%
OATP1B1 inhibitior	+	0.9000	90.00%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8536	85.36%
P-glycoprotein inhibitior	+	0.7327	73.27%
P-glycoprotein substrate	+	0.6762	67.62%
CYP3A4 substrate	+	0.7354	73.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7504	75.04%
CYP3A4 inhibition	-	0.9332	93.32%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.8791	87.91%
CYP2D6 inhibition	-	0.8883	88.83%
CYP1A2 inhibition	-	0.9303	93.03%
CYP2C8 inhibition	+	0.7894	78.94%
CYP inhibitory promiscuity	-	0.9590	95.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5815	58.15%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9238	92.38%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7678	76.78%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.6891	68.91%
Acute Oral Toxicity (c)	III	0.4579	45.79%
Estrogen receptor binding	+	0.7697	76.97%
Androgen receptor binding	+	0.7706	77.06%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6426	64.26%
Aromatase binding	+	0.6992	69.92%
PPAR gamma	+	0.7534	75.34%
Honey bee toxicity	-	0.7398	73.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	+	0.8237	82.37%

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	98.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.97%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.41%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.55%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.81%	97.14%
CHEMBL2535	P11166	Glucose transporter	91.83%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.02%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.87%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.87%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.62%	96.77%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.86%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.60%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.80%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.30%	90.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.77%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	84.55%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.20%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.79%	95.78%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.91%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.61%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.42%	96.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.20%	96.90%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.92%	94.05%

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.