nigrasin F

Details

• Internal ID: 76a00e47-ef04-4fce-9a4c-c099fdf3eb6f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (1R,6S,13S)-10,13,17-trihydroxy-1-(3-methylbut-2-enyl)-6-prop-1-en-2-yl-2,7,14-trioxapentacyclo[11.7.0.03,11.04,8.015,20]icosa-3(11),4(8),9,15(20),16,18-hexaen-12-one
• SMILES (Canonical): CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C5=C(C=C4O)OC(C5)C(=C)C)O)C
• SMILES (Isomeric): CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)O[C@@H](C5)C(=C)C)O)C
• InChI: InChI=1S/C25H24O7/c1-12(2)7-8-24-16-6-5-14(26)9-20(16)31-25(24,29)23(28)21-17(27)11-19-15(22(21)32-24)10-18(30-19)13(3)4/h5-7,9,11,18,26-27,29H,3,8,10H2,1-2,4H3/t18-,24+,25+/m0/s1
• InChI Key: HUMOTOGWFSSVMP-PISWEHOVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₇
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.15220310 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 4.90

Synonyms

• CHEBI:68017
• CHEMBL1773616
• Q27136502
• (2S*,6aS,11bR)-5,6a,9-trihydroxy-11b-(3-methylbut-2-en-1-yl)-2-(prop-1-en-2-yl)-1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromen-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	99.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.61%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.54%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.94%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.93%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.91%	100.00%
CHEMBL4208	P20618	Proteasome component C5	88.20%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.18%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.06%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	85.21%	95.62%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.47%	80.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.97%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	83.90%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.25%	95.89%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.39%	91.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.83%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.38%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.03%	85.11%

Plants that contains it

• Morus nigra

Cross-Links

• PubChem: 52950916
• LOTUS: LTS0166004
• wikiData: Q27136502