Prexanthoperol

Details

• Internal ID: fc5a95bc-4c77-45f1-aeb7-956fa6c011b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C(=O)C(=O)C3C2(CCCC3(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)C(=O)C(=O)C3C2(CCCC3(C)C)C)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/h9-11,18,21H,6-8H2,1-5H3
• InChI Key: KVTOPOITUALWOF-UHFFFAOYSA-N
• Popularity: 4 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): 54.40 Ų
• XlogP: 5.00

Synonyms

• HYPARGENIN C
• KVTOPOITUALWOF-UHFFFAOYSA-N
• 12-Hydroxyabieta-8,11,13-triene-6,7-dione #
• 6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9,10-dione
• 9,10-Phenanthrenedione, 1,2,3,4,4a,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-cis)-

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	98.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.95%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.18%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.90%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	92.00%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.45%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.12%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.92%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.53%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.86%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.59%	93.99%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.33%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.47%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.84%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.84%	96.38%
CHEMBL1951	P21397	Monoamine oxidase A	82.47%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.15%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.02%	95.71%

Plants that contains it

• Calocedrus formosana
• Cryptomeria japonica
• Juniperus communis
• Prumnopitys ferruginea

Cross-Links

• PubChem: 628742
• LOTUS: LTS0083521
• wikiData: Q105146727