Chlorogenin

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	0c628a9b-5e3d-49a2-947b-ff395ce4550b
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1
SMILES (Isomeric)	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
InChI	InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1
InChI Key	PZNPHSFXILSZTM-JUGSJECZSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₄O₄
Molecular Weight	432.60 g/mol
Exact Mass	432.32395988 g/mol
Topological Polar Surface Area (TPSA)	58.90 Å²
XlogP	5.10

Synonyms

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562-34-5

UNII-K8Z178V1DG

K8Z178V1DG

5alpha-Spirostan-3beta,6alpha-diol, (25R)-

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol

F-Chlorogenin

CHLOROGENIN [MI]

SCHEMBL330411

CHEMBL2047364

DTXSID30903919

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 (%)
No predicted properties yet!

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	94.48%	96.09%
CHEMBL204	P00734	Thrombin	91.46%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.30%	96.61%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.23%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.46%	89.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.59%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.07%	95.58%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.73%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	85.08%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL233	P35372	Mu opioid receptor	83.48%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.43%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.79%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.87%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.26%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.90%	95.38%
CHEMBL238	Q01959	Dopamine transporter	80.65%	95.88%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.55%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.54%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.44%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.25%	92.78%

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.

Aframomum zambesiacum

Agave cocui

Alisma plantago-aquatica

Chlorogalum pomeridianum

Clausena anisum-olens

Clinostemon mahuba

Dioscorea cirrhosa

Echinops bannaticus