Neoabietinol

Details

• Internal ID: 2778a848-c9e8-4245-8da9-b03ec810ef64
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
• SMILES (Canonical): CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)CO)C)C
• SMILES (Isomeric): CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C
• InChI: InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
• InChI Key: MUBMRBNHMHINMF-LWYYNNOASA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O
• Molecular Weight: 288.50 g/mol
• Exact Mass: 288.245315640 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.20

Synonyms

• Neoabietol
• 640-42-6
• C11884
• [(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
• AC1L9EQN
• CHEBI:29654
• DTXSID30332104
• Q27110208
• [(1R,4aR,4bS,10aR)-7-isopropylidene-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol

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	98.15%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.56%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.07%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	83.56%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.57%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.02%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.56%	93.99%

Plants that contains it

• Larix kaempferi
• Pinus sibirica

Cross-Links

• PubChem: 443476
• LOTUS: LTS0054222
• wikiData: Q27110208