Identification

PhytoHub ID
PHUB000179
Name
Nomilin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
514.571
Monoisotopic Mass
514.220282675
Chemical Formula
C28H34O9
IUPAC Name
(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl acetate
InChI Key
KPDOJFFZKAUIOE-WNGDLQANSA-N
InChI Identifier
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1
SMILES
CC(=O)O[[email protected]]1CC(=O)OC(C)(C)[[email protected]@H]2CC(=O)[[email protected]]3(C)[[email protected]](CC[[email protected]@]4(C)[[email protected]@H](OC(=O)[[email protected]]5O[[email protected]@]345)C3=COC=C3)[[email protected]@]12C
Structure

Calculated Properties

Solubility (ALOGPS)
4.49e-02 g/l
LogS (ALOGPS)
-4.06
LogP (ALOGPS)
3.59
Hydrogen Acceptors
5
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
121.64000000000003
Refractivity
125.60609999999998
Polarizability
52.46409301823761
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.872740283871594
pKa (strongest acidic)
19.594972602551888
Number of Rings
6
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Limonoids

Spectra

No spectra information available

Food Sources

NameGroup
Sour orangeFruit, Citrus PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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