NP-MRD: Showing NP-Card for Ischnocybine A Free Alcohol (NP0350551)

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Record Information

Version

2.0

Created at

2024-12-13 17:55:10 UTC

Updated at

2025-01-03 17:35:11 UTC

NP-MRD ID

NP0350551

Natural Product DOI

https://doi.org/10.57994/3525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ischnocybine A Free Alcohol

Description

Based on a literature review very few articles have been published on Ischnocybine A Free Alcohol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03122318042D          

 16 18  0  0  0  0            999 V2000
   -0.0439   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.2790    0.0000 O   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
  2  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  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2C3CCCN3CC=C2C1O

> <INCHI_IDENTIFIER>
InChI=1/C14H23NO/c1-14(2)7-5-10-11(13(14)16)6-9-15-8-3-4-12(10)15/h6,10,12-13,16H,3-5,7-9H2,1-2H3

> <INCHI_KEY>
KJCRJYOVGIGBMN-UHFFFAOYNA-N

> <FORMULA>
C14H23NO

> <MOLECULAR_WEIGHT>
221.344

> <EXACT_MASS>
221.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.34233846809525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8-dimethyl-1H,2H,3H,5H,7H,8H,9H,10H,10aH,10bH-pyrrolo[2,1-a]isoquinolin-7-ol

> <JCHEM_LOGP>
1.8459940719999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.148809219929046

> <JCHEM_PKA_STRONGEST_BASIC>
9.67455865261265

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
66.84250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8,8-dimethyl-1H,2H,3H,5H,7H,9H,10H,10aH,10bH-pyrrolo[2,1-a]isoquinolin-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAR-23         0                                  
HETATM    1  C   UNK     0      -0.082  -0.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.128  -1.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.020  -2.614   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.856  -0.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.395  -0.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.746  -1.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.740  -0.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.166  -0.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.053  -2.386   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.557  -2.753   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.829  -4.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.290  -4.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.479  -2.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.939  -2.897   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.211  -4.254   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   15                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₃NO

Average Mass

221.3440 Da

Monoisotopic Mass

221.17796 Da

IUPAC Name

8,8-dimethyl-1H,2H,3H,5H,7H,8H,9H,10H,10aH,10bH-pyrrolo[2,1-a]isoquinolin-7-ol

Traditional Name

8,8-dimethyl-1H,2H,3H,5H,7H,9H,10H,10aH,10bH-pyrrolo[2,1-a]isoquinolin-7-ol

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2C3CCCN3CC=C2C1O

InChI Identifier

InChI=1/C14H23NO/c1-14(2)7-5-10-11(13(14)16)6-9-15-8-3-4-12(10)15/h6,10,12-13,16H,3-5,7-9H2,1-2H3

InChI Key

KJCRJYOVGIGBMN-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Virginia Tech	Paige Banks	2024-12-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Virginia Tech	Paige Banks	2024-12-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Virginia Tech	Paige Banks	2024-12-13	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Virginia Tech	Paige Banks	2024-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Virginia Tech	Paige Banks	2024-12-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Virginia Tech	Paige Banks	2024-12-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.85	ChemAxon
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.84 m³·mol⁻¹	ChemAxon
Polarizability	26.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ischnocybine A Free Alcohol (NP0350551)

MOL for NP0350551 (Ischnocybine A Free Alcohol)

3D MOL for NP0350551 (Ischnocybine A Free Alcohol)

3D SDF for NP0350551 (Ischnocybine A Free Alcohol)

3D-SDF for NP0350551 (Ischnocybine A Free Alcohol)

PDB for NP0350551 (Ischnocybine A Free Alcohol)

3D PDB for NP0350551 (Ischnocybine A Free Alcohol)

SMILES for NP0350551 (Ischnocybine A Free Alcohol)

INCHI for NP0350551 (Ischnocybine A Free Alcohol)

Structure for NP0350551 (Ischnocybine A Free Alcohol)

3D Structure for NP0350551 (Ischnocybine A Free Alcohol)