precursor

Showing entry for Ephedrannin A

Identification

PhytoHub ID
PHUB001879
Name
Ephedrannin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
556.479
Monoisotopic Mass
556.100561464
Chemical Formula
C30H20O11
IUPAC Name
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one
InChI Key
GPBSBBVDERLESN-QZFRTWIZSA-N
InChI Identifier
InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1
SMILES
O[C@H]1[C@H]2C3=C(O[C@@]1(OC1=C2C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C(O)C=C3O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.34e-02 g/l
LogS (ALOGPS)
-4.11
LogP (ALOGPS)
3.31
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
2
Polar Surface Area
186.36999999999998
Refractivity
143.09700000000004
Polarizability
54.54784110938584
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.8838549896858034
pKa (strongest acidic)
7.165066351673676
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Miscellaneous flavonoids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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