Identification

PhytoHub ID
PHUB000065
Name
Monotropein
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
390.341
Monoisotopic Mass
390.116211528
Chemical Formula
C16H22O11
IUPAC Name
(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
InChI Key
HPWWQPXTUDMRBI-NJPMDSMTSA-N
InChI Identifier
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
SMILES
[H][[email protected]]12C=C[[email protected]](O)(CO)[[email protected]@]1([H])[[email protected]](O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)OC=C2C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.02e+01 g/l
LogS (ALOGPS)
-0.89
LogP (ALOGPS)
-1.91
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
186.36999999999998
Refractivity
85.01739999999998
Polarizability
36.6225388734109
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810847602026636
pKa (strongest acidic)
3.9137748463385265
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Iridoid O-glycosides
Alternative Parent Names
["Acetals", "Bicyclic monoterpenoids", "Carbonyl compounds", "Carboxylic acids", "Hexoses", "Hydrocarbon derivatives", "Iridoids and derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tertiary alcohols", "Vinylogous esters"]
External Descriptor Annotations
["Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids", "Iridoids", "beta-D-glucoside", "cyclopentapyran", "iridoid monoterpenoid", "monocarboxylic acid", "monosaccharide derivative"]
Substituent Names
["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Iridoid o-glycoside", "Iridoid-skeleton", "Monocarboxylic acid or derivatives", "Monosaccharide", "Monoterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Tertiary alcohol", "Vinylogous ester"]

Spectra from Online Resources

No spectra information available

Food Sources

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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