(2S)-4-[(E)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[(1S)-2-[(1S,4aR,5S,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(4-oxofuran-3-yl)ethyl]-2H-furan-5-one

Details

• Internal ID: 671b7a90-a276-418d-9402-4e35b14fd0cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (2S)-4-[(E)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[(1S)-2-[(1S,4aR,5S,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(4-oxofuran-3-yl)ethyl]-2H-furan-5-one
• SMILES (Canonical): CC12CCC(C(C1CCC(=C)C2CC(C3C=C(C(=O)O3)C=CC4C(=C)CCC5C4(CCC(C5(C)CO)O)C)C6=COCC6=O)(C)CO)O
• SMILES (Isomeric): C[C@@]12CC[C@H]([C@]([C@@H]1CCC(=C)[C@@H]2C[C@H]([C@@H]3C=C(C(=O)O3)/C=C/[C@H]4C(=C)CC[C@H]5[C@@]4(CC[C@H]([C@@]5(C)CO)O)C)C6=COCC6=O)(C)CO)O
• InChI: InChI=1S/C40H56O8/c1-23-7-11-32-37(3,15-13-34(44)39(32,5)21-41)28(23)10-9-25-17-31(48-36(25)46)26(27-19-47-20-30(27)43)18-29-24(2)8-12-33-38(29,4)16-14-35(45)40(33,6)22-42/h9-10,17,19,26,28-29,31-35,41-42,44-45H,1-2,7-8,11-16,18,20-22H2,3-6H3/b10-9+/t26-,28-,29-,31-,32-,33+,34+,35+,37+,38-,39-,40+/m0/s1
• InChI Key: ZNDWLHZGUVYXSN-BWPBBXJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₈
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.39751874 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 5.90

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	93.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.44%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.50%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.10%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.46%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.91%	95.89%
CHEMBL5028	O14672	ADAM10	81.01%	97.50%
CHEMBL1902	P62942	FK506-binding protein 1A	80.73%	97.05%

Plants that contains it

• Andrographis paniculata

Cross-Links

• PubChem: 154497766
• LOTUS: LTS0218242
• wikiData: Q105379990