Somalin

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	6a1a7ec8-7258-419a-bd00-da9ab0bd9757
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name	3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical)	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)O
SMILES (Isomeric)	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O
InChI	InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1
InChI Key	YBZZSZQZDODUAA-QBHHOFBOSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₆O₇
Molecular Weight	518.70 g/mol
Exact Mass	518.32435380 g/mol
Topological Polar Surface Area (TPSA)	94.40 Å²
XlogP	3.00
Atomic LogP (AlogP)	4.14
H-Bond Acceptor	7
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

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Hongheloside G

12708-27-9

NSC 251698

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3beta,14-Dihydroxy-5beta-card-20(22)-enolide mono(2,6-dideoxy-3-O-methyl-D-ribo-hexosyl) ether

C30-H46-O7

CHEMBL1993326

Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-

Digitoxigenin 3-O-beta-D-cymaroside

NSC251698

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	+	0.9798	97.98%
Caco-2	-	0.7344	73.44%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8327	83.27%
OATP2B1 inhibitior	-	0.5778	57.78%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7627	76.27%
P-glycoprotein inhibitior	+	0.5816	58.16%
P-glycoprotein substrate	+	0.8671	86.71%
CYP3A4 substrate	+	0.6984	69.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9037	90.37%
CYP3A4 inhibition	-	0.8680	86.80%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.9307	93.07%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.8908	89.08%
CYP2C8 inhibition	-	0.8570	85.70%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4946	49.46%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9396	93.96%
Skin irritation	+	0.4908	49.08%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.6124	61.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6901	69.01%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.8426	84.26%
skin sensitisation	-	0.9088	90.88%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8131	81.31%
Acute Oral Toxicity (c)	I	0.7754	77.54%
Estrogen receptor binding	+	0.7336	73.36%
Androgen receptor binding	+	0.8400	84.00%
Thyroid receptor binding	-	0.5671	56.71%
Glucocorticoid receptor binding	+	0.7772	77.72%
Aromatase binding	+	0.6827	68.27%
PPAR gamma	+	0.5337	53.37%
Honey bee toxicity	-	0.6464	64.64%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9566	95.66%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.97%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.84%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.71%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.54%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.67%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.71%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.85%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.89%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.41%	82.69%
CHEMBL1871	P10275	Androgen Receptor	86.95%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.63%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.16%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.66%	85.14%
CHEMBL2581	P07339	Cathepsin D	81.43%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.11%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.48%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.06%	90.00%

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.

Adenium obesum

Mandevilla pentlandiana

Nicotiana tabacum

Solanum tuberosum