(1S,2R,4R,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

Details

• Internal ID: de0a78e9-f279-424d-88f4-2920f73a68f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2R,4R,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)OC4CC5CC(C4(C5(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4C[C@H]5C[C@H]([C@@]4(C5(C)C)C)O
• InChI: InChI=1S/C30H46O2/c1-18(2)21-14-19-10-11-24-27(3,4)12-9-13-29(24,7)22(19)17-23(21)32-26-16-20-15-25(31)30(26,8)28(20,5)6/h14,17-18,20,24-26,31H,9-13,15-16H2,1-8H3/t20-,24+,25-,26+,29-,30+/m1/s1
• InChI Key: UIKNKYMMENGHMR-OYONRVEGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₂
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.349780706 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.80

Synonyms

There are no found synonyms.

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	97.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.13%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.70%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.31%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.93%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.30%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.24%	96.38%
CHEMBL2581	P07339	Cathepsin D	87.15%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.85%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	85.53%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.20%	89.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.59%	99.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.61%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.53%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.51%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.02%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.98%	92.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.67%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	80.53%	95.93%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.07%	95.56%

Plants that contains it

• Calocedrus formosana

Cross-Links

• PubChem: 163055596
• LOTUS: LTS0125465
• wikiData: Q105273416