Cyclamiretin D

Details

• Internal ID: d5fb0a47-576f-45f5-b0f4-96ff14fb5562
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbaldehyde
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CC(C5(C4CC(CC5)(C)C=O)CO)O)C)C)C
• SMILES (Isomeric): C[C@@]1(CC[C@]2([C@@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@H]2O)C)C)(C)C)O)C)CO)C=O
• InChI: InChI=1S/C30H48O4/c1-25(2)21-9-12-28(5)22(27(21,4)11-10-23(25)33)8-7-19-20-15-26(3,17-31)13-14-30(20,18-32)24(34)16-29(19,28)6/h7,17,20-24,32-34H,8-16,18H2,1-6H3/t20-,21-,22+,23-,24+,26-,27-,28+,29+,30+/m0/s1
• InChI Key: QKTVVYNZVLXBAT-TVFWEJSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.20

Synonyms

• 5172-35-0
• Olean-12-en-29-al, 3,16,28-trihydroxy-, (3beta,16alpha,20beta)-
• DTXSID50966006
• 3,16,28-Trihydroxyolean-12-en-29-al

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	95.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.09%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.50%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.47%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.30%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.87%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.74%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.69%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.95%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.93%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.30%	93.00%

Plants that contains it

• Androsace umbellata
• Cyclamen persicum

Cross-Links

• PubChem: 3083891
• LOTUS: LTS0218938
• wikiData: Q82948340