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

Family
Terpenoids
Class
Triterpenoids
Sub-class
Limonoids

Spectra

No spectra information available

Food Sources

NameGroup
Sour orangeFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

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