CID 442086

Details

• Internal ID: b2f3c01b-8aa5-4738-b605-0606b2f59f27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
• SMILES (Canonical): CCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
• SMILES (Isomeric): CCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
• InChI: InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1
• InChI Key: JAQJQYMDHBSCKO-ARLDKPGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₈
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.30361836 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.50

Synonyms

• C09185
• dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-nonyl-[?]one
• DTXSID90930781
• Q27104990
• (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
• 5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one

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	97.42%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	96.42%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	95.79%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.47%	96.61%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.27%	94.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.02%	96.90%
CHEMBL1951	P21397	Monoamine oxidase A	87.30%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.48%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.00%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.93%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.24%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.18%	86.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.07%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.27%	92.32%
CHEMBL1937	Q92769	Histone deacetylase 2	82.09%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.88%	92.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.81%	96.00%

Plants that contains it

• Daphne genkwa
• Diarthron vesiculosum
• Pimelea prostrata
• Pimelea simplex
• Stellera chamaejasme

Cross-Links

• PubChem: 442086
• LOTUS: LTS0132840
• wikiData: Q27104990