(1R,3R,4R,7R,9S,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol

Details

• Internal ID: dd901a0a-88f2-4b51-a211-674b89cc4285
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,3R,4R,7R,9S,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
• SMILES (Canonical): CC1(CC(CC2(C1C(CC34C2CCC(C3)C(C4)(C)O)O)C)O)C
• SMILES (Isomeric): C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C)O
• InChI: InChI=1S/C20H34O3/c1-17(2)8-13(21)9-18(3)15-6-5-12-7-20(15,11-19(12,4)23)10-14(22)16(17)18/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14-,15+,16-,18+,19-,20-/m1/s1
• InChI Key: MGTDZPRNONHJLG-KKPDNXTPSA-N
• Popularity: 1 reference 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: 3.10

Synonyms

• 2beta,6beta,16alpha-Trihydroxy-ent-kaurane
• CHEMBL4096398
• AKOS032962287

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.59%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.81%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.89%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.88%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.81%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.99%	95.38%

Plants that contains it

• Pteris cretica

Cross-Links

• PubChem: 91668401
• LOTUS: LTS0215945
• wikiData: Q105163574