Leucothol B

Details

• Internal ID: a4387c6e-c859-400d-8970-646224b78547
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids
• IUPAC Name: (1R,3S,4S,6S,8R,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.03,8]hexadecane-3,4,6,14,16-pentol
• SMILES (Canonical): CC1(C(CC2C(=C)C3CCC4C(C3(CC4(C)O)CC2(C1O)O)O)O)C
• SMILES (Isomeric): C[C@]1(C[C@@]23C[C@@]4([C@H](C[C@@H](C([C@@H]4O)(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O
• InChI: InChI=1S/C20H32O5/c1-10-11-5-6-12-15(22)19(11,8-18(12,4)24)9-20(25)13(10)7-14(21)17(2,3)16(20)23/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15+,16-,18+,19+,20-/m0/s1
• InChI Key: LBZHIHYQQXRTHW-ZNXXBGFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.30

Synonyms

• 5a,8-Methano-5aH-cyclohepta(b)naphthalene-2,4,4a,7,12(5H)-pentol, dodecahydro-3,3,7-trimethyl-11-methylene-, (2S-(2-alpha,4-alpha,4a-beta,5a-beta,7-beta,8-beta,10a-alpha,11a-alpha,12S*))-

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	94.39%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.55%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	92.29%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.62%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.93%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.98%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.52%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.50%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.40%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.29%	86.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.23%	82.69%
CHEMBL1871	P10275	Androgen Receptor	80.26%	96.43%
CHEMBL1977	P11473	Vitamin D receptor	80.03%	99.43%

Plants that contains it

• Leucothoe grayana

Cross-Links

• PubChem: 101324717
• LOTUS: LTS0046820
• wikiData: Q76809773