18-Oxoferruginol

Details

• Internal ID: ddf59b1d-ae55-4e7f-8769-9f3f04d3f3b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C=O)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C)O
• InChI: InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,19-,20+/m0/s1
• InChI Key: BYISLTMARMJFNI-SLFFLAALSA-N
• Popularity: 6 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): 37.30 Ų
• XlogP: 5.20

Synonyms

• CHEMBL1277662
• BDBM50465345

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	99.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.89%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.24%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.12%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.09%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.30%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.71%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.63%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.76%	97.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.35%	96.77%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.30%	93.99%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.23%	93.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.00%	91.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.99%	90.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.72%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.08%	82.69%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.99%	99.18%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.60%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	80.51%	91.19%

Plants that contains it

• Salvia multicaulis
• Torreya nucifera

Cross-Links

• PubChem: 52946772
• NPASS: NPC11250
• ChEMBL: CHEMBL1277662
• LOTUS: LTS0196670
• wikiData: Q104949381