Kadlongilactone B

Details

• Internal ID: 532084fe-097a-4dba-af04-11004a40f0a3
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (1R,2S,5R,13S,15R,18S,23R,24S)-13-hydroxy-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-8,21,26-trione
• SMILES (Canonical): CC1C2C(CC3=C1C(=O)CC4(C3CC5(C4CCC6C(=C5)C=CC(=O)OC6(C)C)O)C)C=C(C(=O)O2)C
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@@H](CC3=C1C(=O)C[C@@]4([C@H]3C[C@]5([C@H]4CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)O)C)C=C(C(=O)O2)C
• InChI: InChI=1S/C30H36O6/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/h6,9-10,12,16,18,20-21,23,26,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,23-,26-,29+,30+/m0/s1
• InChI Key: REUCSCMILGJJCP-SCPJPNRMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₆
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25118886 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.90

Synonyms

• (4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-hydroxy-2,5,7a,10,10-pentamethyl-4a,5,7,7a,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-3,6,12-trione
• 869299-82-1
• KadlongilactoneB
• CHEBI:66129
• Q27134650
• (1R,2S,5R,13S,15R,18S,23R,24S)-13-hydroxy-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-8,21,26-trione

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.61%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.07%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.67%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.53%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.99%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	84.84%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.61%	94.80%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.12%	93.04%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 11634607
• LOTUS: LTS0042506
• wikiData: Q27134650