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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Limonoids
Alternative Parent Names
["1,4-dioxepanes", "Carboxylic acid esters", "Delta valerolactones", "Dialkyl ethers", "Epoxides", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Ketones", "Naphthalenes", "Naphthopyrans", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Oxepanes", "Pyrans", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
["Triterpenoids (C30)", "limonoid"]
Substituent Names
["1,4-dioxepane", "Aromatic heteropolycyclic compound", "Caprolactone", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Delta valerolactone", "Delta_valerolactone", "Dialkyl ether", "Dioxepane", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Ketone", "Lactone", "Limonoid skeleton", "Naphthalene", "Naphthopyran", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Oxepane", "Oxirane", "Pyran", "Tricarboxylic acid or derivatives"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Sour orangeFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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