Identification

PhytoHub ID
PHUB000144
Name
Rishitin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
222.328
Monoisotopic Mass
222.161979948
Chemical Formula
C14H22O2
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
InChI Key
XSCYYIVXGBKTOC-GZZJDILISA-N
InChI Identifier
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
SMILES
[H]O[[email protected]@H]1CC2=C(C([H])([H])[[email protected]@H](CC2)C(=C([H])[H])C([H])([H])[H])[[email protected]@]([H])([[email protected]]1O[H])C([H])([H])[H]
Structure

Calculated Properties

Solubility (ALOGPS)
1.51e+00 g/l
LogS (ALOGPS)
-2.17
LogP (ALOGPS)
1.91
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
65.6647
Polarizability
25.801242608366596
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.1825271361161964
pKa (strongest acidic)
13.693797446447238
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Alcohols and polyols
Direct Parent Name
1,2-diols
Alternative Parent Names
["Hydrocarbon derivatives", "Secondary alcohols"]
External Descriptor Annotations
["Sesquiterpenoids (C15)", "polyol"]
Substituent Names
["1,2-diol", "Aliphatic homopolycyclic compound", "Hydrocarbon derivative", "Secondary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP005494MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005495MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006403MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006978MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Damaged potatoVegetables, Tubers PublicationsShow
TomatoVegetables, Fruit vegetablesShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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