Penupogenin

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	b28336fa-da87-45f5-9e8c-d8a556933e6f
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name	[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical)	CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O)O
SMILES (Isomeric)	C[C@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O
InChI	InChI=1S/C30H40O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,19,22-24,31-32,34-36H,12-18H2,1-3H3/b10-9+/t19-,22+,23-,24-,26+,27-,28-,29+,30-/m1/s1
InChI Key	CSSZPOBBUXFMAA-JWBRRKRUSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₀O₇
Molecular Weight	512.60 g/mol
Exact Mass	512.27740361 g/mol
Topological Polar Surface Area (TPSA)	127.00 Å²
XlogP	2.30

Synonyms

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27526-87-0

Sarcostin 12-cinnamate

DTXSID20181946

((3S,9R,10R,12R,13S,14R,17R)-3,8,14,17-Tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate

Pregn-5-ene-3,8,12,14,17,20-hexol, 12-((2E)-3-phenyl-2-propenoate), (3beta,12beta,14beta,17alpha,20S)-

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
CHEMBL221	P23219	Cyclooxygenase-1	98.28%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.86%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.26%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.46%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.14%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.59%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.13%	97.09%
CHEMBL5028	O14672	ADAM10	88.41%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.08%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.99%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.05%	93.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.00%	94.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.49%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.95%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.07%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.44%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	80.22%	95.93%

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.

Cynanchum acutum subsp. sibiricum

Cynanchum gracillimum

Gymnema sylvestre

Marsdenia tinctoria

Marsdenia tomentosa