(1S,2R,3R,4R,4aR,8aR)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

Details

• Internal ID: e35f701a-b3e6-49d5-bb7b-8ca7869de486
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2R,3R,4R,4aR,8aR)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
• SMILES (Canonical): CC1(CCCC2(C1C(C(C(C2CCC(=C)C=C)(C)O)O)O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@H]1[C@@H]([C@H]([C@]([C@@H]2CCC(=C)C=C)(C)O)O)O)(C)C
• InChI: InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,14-17,21-23H,1-2,8-12H2,3-6H3/t14-,15+,16-,17-,19+,20-/m1/s1
• InChI Key: DFURNFBJJNSMTN-GHSJJHLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.69%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.38%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.40%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	86.13%	91.49%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL233	P35372	Mu opioid receptor	82.85%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.18%	95.50%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.54%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.20%	96.61%

Plants that contains it

• Chrozophora oblongifolia

Cross-Links

• PubChem: 162989206
• LOTUS: LTS0090942
• wikiData: Q104978333