Nervonin G

Details

• Internal ID: 947b9c76-fd4c-400e-8677-ffc6fa80c880
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2,3-diacetyloxy-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1CC(C(C2C1(C3C(CC4CC3(C(C2OC(=O)C)OC(=O)C)C(C4=C)O)O)C)(C)C)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]2OC(=O)C)OC(=O)C)[C@@H](C4=C)O)O)C)(C)C)O
• InChI: InChI=1S/C26H38O9/c1-11-15-8-16(30)20-25(7)18(33-12(2)27)9-17(31)24(5,6)21(25)19(34-13(3)28)23(35-14(4)29)26(20,10-15)22(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,22-,23+,25+,26+/m1/s1
• InChI Key: DRJJWTMAGJAYQX-LBFLOJCHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₉
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25158279 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 1.20

Synonyms

• CHEMBL468977

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.73%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.15%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.54%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.45%	97.21%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.32%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.55%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.24%	91.24%
CHEMBL4040	P28482	MAP kinase ERK2	80.19%	83.82%

Plants that contains it

• Isodon nervosus
• Isodon wikstroemioides

Cross-Links

• PubChem: 24862641
• LOTUS: LTS0026062
• wikiData: Q104987443