precursor

Showing entry for Conidendrin

Identification

PhytoHub ID
PHUB001721
Name
Conidendrin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.374
Monoisotopic Mass
356.125988364
Chemical Formula
C20H20O6
IUPAC Name
(3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one
InChI Key
CAYMSCGTKZIVTN-PJIJBLCYSA-N
InChI Identifier
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1
SMILES
COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.94e-02 g/l
LogS (ALOGPS)
-4.26
LogP (ALOGPS)
2.68
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
85.22
Refractivity
94.22000000000001
Polarizability
36.54954505768678
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.590109739506539
pKa (strongest acidic)
9.587003085502715
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Lignan lactones
Super-class
Lignans, neolignans and related compounds
Sub-class
Not Available
Direct Parent Name
Lignan lactones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Aryltetralin lignans", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Naphthofurans", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Tetrahydrofurans", "Tetralins"]
External Descriptor Annotations
Not Available
Substituent Names
["1-aryltetralin lignan", "1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Lignan lactone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Naphthofuran", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Tetrahydrofuran", "Tetralin"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0019000000-cd3bb8d5a58762e048012016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3179000000-5d67cc69fe3af5717e342016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00os-0492000000-f6c1882495d0e7c92d0e2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-adf41a8fd4548aedb0252016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0019000000-0fe76f1003a1996b17eb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-0096000000-6bd31d1773ac0b777c3b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-bec38414c6d4e5f8a1b42021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0159000000-412cdc0cf39e4bee70be2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0297000000-4cd8ee90ba05049ca5a32021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-0a6526e745d11b23421e2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0109000000-9c44c451d41e69179b992021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7s-0089000000-14eaa4a8fc33e6c2b5e42021-10-21View Spectrum

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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