Rishitin

Details

• Internal ID: 4dc86ba1-4366-47c3-ba09-c1b69c4be6cf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: (1S,2R,3R,7R)-1-methyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
• SMILES (Canonical): CC1C(C(CC2=C1CC(CC2)C(=C)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O
• InChI: InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
• InChI Key: XSCYYIVXGBKTOC-GZZJDILISA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90

Synonyms

• (-)-Rishitin
• 18178-54-6
• FQY1K3HR10
• C09715
• 2,3-Naphthalenediol, 1,2,3,4,5,6,7,8-octahydro-1-methyl-7-(1-methylethenyl)-, (1S,2R,3R,7R)-
• UNII-FQY1K3HR10
• Risbitin
• CHEBI:8870
• SCHEMBL1840048
• DTXSID60171184
• (1S,2R,3R,7R)-1-methyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
• (1alpha,2beta,3alpha,7beta)-(-)-1,2,3,4,5,6,7,8-Octahydro-1-methyl-7-(1-methylethenyl)-2,3-naphthalenediol
• 2,3-Naphthalenediol, 1,2,3,4,5,6,7,8-octahydro-1-methyl-7-(1-methylethenyl)-, (1alpha,2beta,3alpha,7beta)-(-)-
• Q27108165
• 7-Isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphthalenediol
• 7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-naphthalene-2,3-diol
• (1S,2R,3R,7R)-7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
• rel-(1R,2S,3S,7S)-7-isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
• InChI=1/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s

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
CHEMBL1951	P21397	Monoamine oxidase A	94.82%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.35%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.99%	100.00%
CHEMBL3438	Q05513	Protein kinase C zeta	85.38%	88.48%
CHEMBL226	P30542	Adenosine A1 receptor	85.24%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.19%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.94%	92.94%

Plants that contains it

• Capsicum annuum
• Hyoscyamus albus
• Nicotiana tabacum
• Solanum demissum
• Solanum tuberosum

Cross-Links

• PubChem: 108064
• LOTUS: LTS0274181
• wikiData: Q27108165