(1R,2S,3S,4R,4aS,8aS)-4-[(E,4S)-4,5-dihydroxy-3-methylidenepent-1-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

Details

• Internal ID: 1f7f4a9c-8a57-4fed-a8fb-73d1e74de0f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2S,3S,4R,4aS,8aS)-4-[(E,4S)-4,5-dihydroxy-3-methylidenepent-1-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
• SMILES (Canonical): CC1(CCCC2(C1C(C(C(C2C=CC(=C)C(CO)O)(C)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1[C@H]([C@@H]([C@@]([C@@H]2/C=C/C(=C)[C@@H](CO)O)(C)O)O)O)(C)C
• InChI: InChI=1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3/b8-7+/t13-,14-,15-,16+,17+,19-,20+/m1/s1
• InChI Key: VJXXTZUXTRIHAZ-JBKAQUNJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₅
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.24062418 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.10

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
CHEMBL4040	P28482	MAP kinase ERK2	97.92%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.66%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.11%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.80%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.63%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.95%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.86%	97.09%
CHEMBL233	P35372	Mu opioid receptor	82.47%	97.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.41%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.24%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.34%	95.56%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.01%	100.00%

Plants that contains it

• Stevia rebaudiana

Cross-Links

• PubChem: 162983932
• LOTUS: LTS0123036
• wikiData: Q105287584