Napyradiomycin D

Details

• Internal ID: 7fe2a3f5-f2b0-43ea-87b4-9e4a13853f32
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (1S,4R,6R,14E,17E)-4,6-dichloro-9-hydroxy-3,3,17-trimethyl-2,12-dioxapentacyclo[9.8.3.110,14.01,6.08,21]tricosa-8,10,14,17,21-pentaene-7,20-dione
• SMILES (Canonical): CC1=CCC23C(=O)C4=CC5=C(CC(=CC1)CO5)C(=C4C(=O)C2(CC(C(O3)(C)C)Cl)Cl)O
• SMILES (Isomeric): C/C/1=C\C[C@]23C(=O)C4=CC5=C(C/C(=C\C1)/CO5)C(=C4C(=O)[C@]2(C[C@H](C(O3)(C)C)Cl)Cl)O
• InChI: InChI=1S/C24H24Cl2O5/c1-12-4-5-13-8-14-16(30-11-13)9-15-18(19(14)27)21(29)23(26)10-17(25)22(2,3)31-24(23,7-6-12)20(15)28/h5-6,9,17,27H,4,7-8,10-11H2,1-3H3/b12-6+,13-5+/t17-,23+,24+/m1/s1
• InChI Key: VCCIXRCEOVYCCA-HPPRWJIUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄Cl₂O₅
• Molecular Weight: 463.30 g/mol
• Exact Mass: 462.1000792 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.70

Synonyms

There are no found synonyms.

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	99.33%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.68%	96.21%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.90%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.62%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.43%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.44%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.16%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.22%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.52%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.01%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.52%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.64%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.64%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.84%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.53%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586255
• LOTUS: LTS0104552
• wikiData: Q77502431