6-Hydroxy-5,6-dehydrosugiol

Details

• Internal ID: 0b53c2c5-7d02-4301-bfaf-4fb0ca54a473
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3C2(CCCC3(C)C)C)O)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)O
• InChI: InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1
• InChI Key: XLUHSPYVUOVWRM-HXUWFJFHSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.30

Synonyms

• CHEMBL469670
• SCHEMBL3186292
• AKOS040735867
• (4aR)-6,10-dihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
• 9(1H)-Phenanthrenone, 2,3,4,4a-tetrahydro-6,10-dihydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aR)-

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	99.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.82%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.43%	99.15%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.84%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.30%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.12%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.65%	91.49%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.34%	96.21%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.47%	95.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.09%	96.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.97%	82.69%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.94%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.53%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.45%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.44%	92.88%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Juniperus formosana
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Premna serratifolia
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia miltiorrhiza
• Salvia sessei
• Salvia yunnanensis
• Salvinia molesta
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 3009284
• NPASS: NPC171460
• ChEMBL: CHEMBL469670
• LOTUS: LTS0069393
• wikiData: Q105330411