Spruceanol

Details

• Internal ID: 90e4968c-8e37-4630-90f2-5fc2887e8595
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2R,4aR,10aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
• SMILES (Canonical): CC1=C(C=C2C(=C1C=C)CCC3C2(CCC(C3(C)C)O)C)O
• SMILES (Isomeric): CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O
• InChI: InChI=1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m1/s1
• InChI Key: KNSRUHGNXCWGHF-GGPKGHCWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.20

Synonyms

• 72963-56-5
• CHEBI:9244
• (2R,4aR,10aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
• NSC 312885
• 3alpha,12-Hydroxy-cleistanth-8,11,13,15-tetraene
• CHEMBL451294
• NSC-312885
• DTXSID30993734
• (2R,4aR,10aS)-1,1,4a,7-tetramethyl-8-vinyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
• C09188
• Q27108333
• 14-Ethenyl-13-methylpodocarpa-8(14),9(11),12-triene-3,12-diol
• 2,6-Phenanthrenediol, 8-ethenyl-1,2,3,4,4a,9,10,10a-octahydro-1,1,4a,7-tetramethyl-, (2R-(2alpha,4aalpha,10abeta))-

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	95.71%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.31%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	94.17%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.13%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.78%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.84%	91.79%
CHEMBL1937	Q92769	Histone deacetylase 2	87.04%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.92%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.45%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.31%	93.99%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.99%	90.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.95%	91.03%
CHEMBL1871	P10275	Androgen Receptor	83.89%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.62%	95.38%

Plants that contains it

• Croton insularis
• Flueggea virosa
• Givotia madagascariensis
• Jatropha divaricata
• Micrandra spruceana
• Phyllanthus oxyphyllus

Cross-Links

• PubChem: 155764
• NPASS: NPC219112
• ChEMBL: CHEMBL451294
• LOTUS: LTS0186159
• wikiData: Q27108333