NP-MRD: Showing NP-Card for 7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol (NP0214248)

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Record Information

Version

2.0

Created at

2022-09-05 13:29:36 UTC

Updated at

2022-09-05 13:29:36 UTC

NP-MRD ID

NP0214248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol

Description

10,13-Dimethyl-7-(propan-2-yl)-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]Tetracosa-2,6-diene-4,23,24-triol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol is found in Cyathus subglobisporus. Based on a literature review very few articles have been published on 10,13-dimethyl-7-(propan-2-yl)-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]Tetracosa-2,6-diene-4,23,24-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215292D          

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M  END

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M  END


  Mrv1652309052215292D          

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M  END
> <DATABASE_ID>
NP0214248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C2C3C(O)C=C4C5OC6COC7OC(C4C7(O)C6(O)O5)C3(C)CCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-11(2)12-5-6-22(3)7-8-23(4)18(16(12)22)14(26)9-13-17-19(23)31-21-24(17,27)25(28)15(10-29-21)30-20(13)32-25/h9,11,14-15,17-21,26-28H,5-8,10H2,1-4H3

> <INCHI_KEY>
PFEUDVXDBIGBBP-UHFFFAOYSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.065400025531154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,13-dimethyl-7-(propan-2-yl)-15,17,20,22-tetraoxaheptacyclo[12.10.0.0^{2,21}.0^{5,13}.0^{6,10}.0^{16,24}.0^{19,23}]tetracosa-2,6-diene-4,23,24-triol

> <JCHEM_LOGP>
2.0939702526666646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.737111185759302

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.76954500775086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036862520501784

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
113.81670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0^{2,21}.0^{5,13}.0^{6,10}.0^{16,24}.0^{19,23}]tetracosa-2,6-diene-4,23,24-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.289  -2.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.275  -0.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.764  -1.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.771   0.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.884   1.785   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.355   1.968   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.621   0.595   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.530  -0.648   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.094   0.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.857   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.229   0.876   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.290   0.706   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.661   2.753   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.759   4.468   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.401   5.633   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.923   5.179   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.537   5.336   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.252   3.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.073   2.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.895   3.682   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.269   4.378   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.635   2.871   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.670   1.730   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.348   1.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.748   3.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.293   4.855   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.670   4.616   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.200   4.434   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.806   3.019   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.853   4.148   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.264   2.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.243   0.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   32                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   16   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   13   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   11                                                       
CONECT   25   18    6   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    4                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₇

Average Mass

446.5400 Da

Monoisotopic Mass

446.23045 Da

IUPAC Name

10,13-dimethyl-7-(propan-2-yl)-15,17,20,22-tetraoxaheptacyclo[12.10.0.0^{2,21}.0^{5,13}.0^{6,10}.0^{16,24}.0^{19,23}]tetracosa-2,6-diene-4,23,24-triol

Traditional Name

7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0^{2,21}.0^{5,13}.0^{6,10}.0^{16,24}.0^{19,23}]tetracosa-2,6-diene-4,23,24-triol

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2C3C(O)C=C4C5OC6COC7OC(C4C7(O)C6(O)O5)C3(C)CCC2(C)CC1

InChI Identifier

InChI=1S/C25H34O7/c1-11(2)12-5-6-22(3)7-8-23(4)18(16(12)22)14(26)9-13-17-19(23)31-21-24(17,27)25(28)15(10-29-21)30-20(13)32-25/h9,11,14-15,17-21,26-28H,5-8,10H2,1-4H3

InChI Key

PFEUDVXDBIGBBP-UHFFFAOYSA-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
Cyathus subglobisporus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Furopyran
Dioxolopyran
Oxepane
Pyran
Oxane
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Furan
Meta-dioxolane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.09	ChemAxon
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	113.82 m³·mol⁻¹	ChemAxon
Polarizability	47.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162953012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol (NP0214248)

MOL for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

3D MOL for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

3D SDF for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

3D-SDF for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

PDB for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

3D PDB for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

SMILES for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

INCHI for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

Structure for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)

3D Structure for NP0214248 (7-isopropyl-10,13-dimethyl-15,17,20,22-tetraoxaheptacyclo[12.10.0.0²,²¹.0⁵,¹³.0⁶,¹⁰.0¹⁶,²⁴.0¹⁹,²³]tetracosa-2,6-diene-4,23,24-triol)