dictyol H

Details

• Internal ID: e93df73f-fc5d-490a-aaf0-d3e28566a411
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids
• IUPAC Name: 2-[(2R,5R)-5-[(3aR,4S,5R,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-5-methyloxolan-2-yl]propan-2-yl acetate
• SMILES (Canonical): CC1=CCC2C1C(C(CCC2=C)C3(CCC(O3)C(C)(C)OC(=O)C)C)O
• SMILES (Isomeric): CC1=CC[C@@H]2[C@H]1[C@@H]([C@@H](CCC2=C)[C@]3(CC[C@@H](O3)C(C)(C)OC(=O)C)C)O
• InChI: InChI=1S/C22H34O4/c1-13-8-10-17(20(24)19-14(2)7-9-16(13)19)22(6)12-11-18(26-22)21(4,5)25-15(3)23/h7,16-20,24H,1,8-12H2,2-6H3/t16-,17+,18+,19-,20+,22+/m0/s1
• InChI Key: UAKWEDLSNRMIPK-DJIXWYQQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.80

Synonyms

• CHEMBL480481

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
CHEMBL240	Q12809	HERG	94.94%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.04%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.63%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.58%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.19%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.05%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.47%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.72%	91.19%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.24%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.14%	96.95%
CHEMBL2581	P07339	Cathepsin D	81.71%	98.95%
CHEMBL5028	O14672	ADAM10	81.30%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44575145
• LOTUS: LTS0222195
• wikiData: Q105268864