kadlongilactone A

Details

• Internal ID: b6fcc770-0b7c-4574-80db-1ffbb27d9e2f
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione
• SMILES (Canonical): CC1C2C(CC3=C1C(CC4(C3CC5(C4CCC6C(=C5)C=CC(=O)OC6(C)C)O)C)O)C=C(C(=O)O2)C
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@@H](CC3=C1[C@@H](C[C@@]4([C@H]3C[C@]5([C@H]4CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)O)C)O)C=C(C(=O)O2)C
• InChI: InChI=1S/C30H38O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22+,23-,26-,29+,30+/m0/s1
• InChI Key: JDOHERDAOGEJFF-ASWXAAPUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₆
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.26683893 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.50

Synonyms

• CHEBI:66128
• (4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-6,15a-dihydroxy-2,5,7a,10,10-pentamethyl-5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chromene-3,12(4aH)-dione
• 869299-81-0
• kadlongilactoneA
• CHEMBL404848
• Q27134649
• (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione

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	95.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.78%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.66%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.26%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.63%	94.80%
CHEMBL1902	P62942	FK506-binding protein 1A	84.69%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.13%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.77%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.45%	87.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.83%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%

Plants that contains it

• Kadsura coccinea
• Kadsura longepedunculata

Cross-Links

• PubChem: 11648913
• LOTUS: LTS0043352
• wikiData: Q27134649