Plectrornatin C

Details

• Internal ID: 8347cb8f-6a5f-48b0-9c95-7dbff74d72af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,4aR,6R,6aS,10S,10aS,10bR)-6-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC(C2C1(C3C(=O)CC(OC3(CC2OC(=O)C)C)(C)C=C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CCC([C@H]2[C@]1([C@H]3C(=O)C[C@](O[C@@]3(C[C@H]2OC(=O)C)C)(C)C=C)C)(C)C
• InChI: InChI=1S/C24H36O6/c1-9-22(6)12-16(27)19-23(7,30-22)13-17(28-14(2)25)20-21(4,5)11-10-18(24(19,20)8)29-15(3)26/h9,17-20H,1,10-13H2,2-8H3/t17-,18+,19+,20+,22+,23-,24-/m1/s1
• InChI Key: UCYVBJBGLQZGCI-DGQCHYMOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.25118886 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.30

Synonyms

• CHEMBL484439

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	96.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.10%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.33%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	87.47%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.13%	91.07%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.33%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.70%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.38%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.13%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.22%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.11%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.71%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.16%	97.28%

Plants that contains it

• Plectranthus ornatus

Cross-Links

• PubChem: 10319973
• LOTUS: LTS0080834
• wikiData: Q105270236