NP-MRD: Showing NP-Card for [2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate (NP0287583)

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Record Information

Version

2.0

Created at

2022-09-09 16:48:20 UTC

Updated at

2022-09-09 16:48:20 UTC

NP-MRD ID

NP0287583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate

Description

(3R)-6'-heptyl-6-hydroxy-2'-methoxy-4-nonyl-2,4'-dioxo-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. [2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate is found in Agastache rugosa. Based on a literature review very few articles have been published on (3R)-6'-heptyl-6-hydroxy-2'-methoxy-4-nonyl-2,4'-dioxo-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218472D          

 38 40  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092218472D          

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    7.6441   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8990   -9.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7060   -9.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -7.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -6.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -7.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -6.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -4.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC1=C(C(O)=O)C(O)=CC2=C1[C@]1(C(=O)O2)C(CCCCCCC)=CC(=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O7/c1-4-6-8-10-11-13-15-17-23-27(29(34)35)24(33)20-25-28(23)31(30(36)38-25)21(16-14-12-9-7-5-2)18-22(32)19-26(31)37-3/h18-20,33H,4-17H2,1-3H3,(H,34,35)/t31-/m0/s1

> <INCHI_KEY>
PJEGQCVEQKGGJA-HKBQPEDESA-N

> <FORMULA>
C31H42O7

> <MOLECULAR_WEIGHT>
526.67

> <EXACT_MASS>
526.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.05449214793626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-6'-heptyl-6-hydroxy-2'-methoxy-4-nonyl-2,4'-dioxo-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid

> <JCHEM_LOGP>
8.653752768333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.158193282164264

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7505317849206103

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817704895246009

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
149.3764

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-6'-heptyl-6-hydroxy-2'-methoxy-4-nonyl-2,4'-dioxospiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Value	Source
(3R)-6'-Heptyl-6-hydroxy-2'-methoxy-4-nonyl-2,4'-dioxo-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylate	Generator

Chemical Formula

C₃₁H₄₂O₇

Average Mass

526.6700 Da

Monoisotopic Mass

526.29305 Da

IUPAC Name

(3R)-6'-heptyl-6-hydroxy-2'-methoxy-4-nonyl-2,4'-dioxo-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid

Traditional Name

(3R)-6'-heptyl-6-hydroxy-2'-methoxy-4-nonyl-2,4'-dioxospiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1=C(C(O)=O)C(O)=CC2=C1[C@]1(C(=O)O2)C(CCCCCCC)=CC(=O)C=C1OC

InChI Identifier

InChI=1S/C31H42O7/c1-4-6-8-10-11-13-15-17-23-27(29(34)35)24(33)20-25-28(23)31(30(36)38-25)21(16-14-12-9-7-5-2)18-22(32)19-26(31)37-3/h18-20,33H,4-17H2,1-3H3,(H,34,35)/t31-/m0/s1

InChI Key

PJEGQCVEQKGGJA-HKBQPEDESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agastache rugosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

Salicylic acid or derivatives
Benzofuran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous ester
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.65	ChemAxon
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	149.38 m³·mol⁻¹	ChemAxon
Polarizability	60.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163097755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate (NP0287583)

MOL for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

3D MOL for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

3D SDF for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

3D-SDF for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

PDB for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

3D PDB for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

SMILES for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

INCHI for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

Structure for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)

3D Structure for NP0287583 ([2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate)