Nodulisporisteroid D

Details

• Internal ID: 6f6cdd78-03b3-43e8-9c14-e5fe7f967625
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 3-[(3S,3aS,6S,7R,9bR)-3-acetyl-7-[(1S)-1-hydroxyethyl]-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
• SMILES (Canonical): CC(C1CCC2=C(C1(C)CCC(=O)OC)CCC3(C2CCC3C(=O)C)C)O
• SMILES (Isomeric): C[C@@H]([C@@H]1CCC2=C([C@@]1(C)CCC(=O)OC)CC[C@]3([C@H]2CC[C@@H]3C(=O)C)C)O
• InChI: InChI=1S/C23H36O4/c1-14(24)17-7-6-16-19-9-8-18(15(2)25)22(19,3)12-10-20(16)23(17,4)13-11-21(26)27-5/h14,17-19,24H,6-13H2,1-5H3/t14-,17-,18+,19-,22+,23-/m0/s1
• InChI Key: AYPDMGOMQQLQMP-ICSJKIKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₄
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.26135963 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.46%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.88%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.56%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.29%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.24%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.09%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.74%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.70%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.79%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.76%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.96%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	84.79%	91.19%
CHEMBL5028	O14672	ADAM10	83.95%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.85%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.21%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.85%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.10%	92.88%
CHEMBL4040	P28482	MAP kinase ERK2	80.92%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.61%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122210080
• LOTUS: LTS0217747
• wikiData: Q75067019