(1R,2S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-2,14-diol

Details

• Internal ID: f90f23f2-eabc-4ded-96fb-4129dc0b06e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,2S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-11-ene-2,14-diol
• SMILES (Canonical): CC1(CCCC2(C1CC(C34C2C=CC(C3)C(C4)(C)O)O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@H]1C[C@@H]([C@]34[C@H]2C=C[C@H](C3)[C@](C4)(C)O)O)(C)C
• InChI: InChI=1S/C20H32O2/c1-17(2)8-5-9-18(3)14-7-6-13-11-20(14,12-19(13,4)22)16(21)10-15(17)18/h6-7,13-16,21-22H,5,8-12H2,1-4H3/t13-,14+,15-,16+,18+,19-,20-/m1/s1
• InChI Key: CUBXXNGZGPRSKK-NPIUQXLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.49%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.46%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.26%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.24%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.62%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	82.69%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.25%	100.00%

Plants that contains it

• Sideritis lotsyi
• Vellozia compacta
• Vellozia declinans
• Vellozia piresiana

Cross-Links

• PubChem: 101615188
• LOTUS: LTS0132858
• wikiData: Q104195368