12-Deoxyphorbol

Details

• Internal ID: 7b62b1ad-cab1-420c-94d4-07aa8c4fcd9b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: (1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
• SMILES (Canonical): CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O
• InChI: InChI=1S/C20H28O5/c1-10-5-14-18(23,16(10)22)8-12(9-21)6-13-15-17(3,4)19(15,24)7-11(2)20(13,14)25/h5-6,11,13-15,21,23-25H,7-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1
• InChI Key: CBDIJHBGVGPIIE-MCDHERAVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.10

Synonyms

• 25090-75-9
• SCHEMBL12209624
• DTXSID90947955
• (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha))-1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one
• 4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one
• 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-
• 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha))-

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	95.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.73%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.56%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.08%	93.99%
CHEMBL2996	Q05655	Protein kinase C delta	85.59%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.71%	100.00%
CHEMBL4794	Q8NER1	Vanilloid receptor	83.91%	98.97%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL299	P17252	Protein kinase C alpha	81.44%	98.03%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.94%	86.00%

Plants that contains it

• Euphorbia resinifera
• Gnidia chrysantha

Cross-Links

• PubChem: 119252
• LOTUS: LTS0052555
• wikiData: Q82925762