7beta-Hydroxydeoxycryptojaponol

Details

• Internal ID: cf2fa9ab-d961-4b00-8e17-33015e0ed38d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol
• SMILES (Canonical): CC(C)C1=C(C(=C2C(=C1)C(CC3C2(CCCC3(C)C)C)O)O)OC
• SMILES (Isomeric): CC(C)C1=C(C(=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O)OC
• InChI: InChI=1S/C21H32O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,15-16,22-23H,7-9,11H2,1-6H3/t15-,16-,21-/m0/s1
• InChI Key: HCQUMJYLWCSLLR-QYWGDWMGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 5.40

Synonyms

• CHEMBL390220
• CHEBI:149921
• (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol

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	99.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.44%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.20%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.16%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.74%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.53%	97.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.36%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.18%	91.07%
CHEMBL2581	P07339	Cathepsin D	86.73%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.57%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.46%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.11%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.85%	91.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.73%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.88%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.72%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.51%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.25%	82.69%
CHEMBL2535	P11166	Glucose transporter	81.00%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.08%	89.00%

Plants that contains it

• Chamaecyparis obtusa
• Juniperus formosana

Cross-Links

• PubChem: 14827260
• LOTUS: LTS0096405
• wikiData: Q105025926