(1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: a839dd54-2377-4b66-8c63-0cebe1215a83
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C)OC(O3)CC(C)CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)O)O
• SMILES (Isomeric): C[C@@H](CC[C@H]1C(=C)CC[C@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)C[C@H]3O[C@H]4[C@@H](O3)C5=CC(=C(C(=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)O)C(C)C
• InChI: InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44)/t23-,27-,28-,29+,33-,34-,35-,38+,39-,40+/m0/s1
• InChI Key: XWJQKJGYCVQLON-GRBTWQKKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₆
• Molecular Weight: 636.90 g/mol
• Exact Mass: 636.43898963 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 10.40

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	99.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.59%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.70%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.52%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.58%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	90.86%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.72%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL233	P35372	Mu opioid receptor	87.53%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.24%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.79%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.36%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.82%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.47%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.47%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.07%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.70%	93.99%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.53%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.74%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.79%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	80.42%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.08%	91.65%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 162883216
• LOTUS: LTS0139968
• wikiData: Q105343451