NP-MRD: Showing NP-Card for methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0149554)

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Record Information

Version

2.0

Created at

2022-09-02 05:27:49 UTC

Updated at

2022-09-02 05:27:49 UTC

NP-MRD ID

NP0149554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

Psychollatine belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate was first documented in 2005 (PMID: 15787439). Based on a literature review a small amount of articles have been published on Psychollatine (PMID: 18288808) (PMID: 18093795) (PMID: 16562831) (PMID: 15574407).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207272D          

 38 43  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022207272D          

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    0.8686   -3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -4.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -3.7804    0.0000 C   0  0  2  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 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  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
 22 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
  5 38  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2[C@@H]1NCCC2=C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O9/c1-35-25(34)16-11-36-26(38-27-24(33)23(32)22(31)18(10-30)37-27)19-13(16)6-7-15(19)20-21-14(8-9-28-20)12-4-2-3-5-17(12)29-21/h2-5,7,11,13,18-20,22-24,26-33H,6,8-10H2,1H3/t13-,18-,19+,20+,22-,23+,24-,26+,27-/m1/s1

> <INCHI_KEY>
CNDZNSRMCKQXEC-FEVNHLBLSA-N

> <FORMULA>
C27H32N2O9

> <MOLECULAR_WEIGHT>
528.558

> <EXACT_MASS>
528.210780618

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.31602541428019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aS,7aS)-7-[(1S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.04614089799999872

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.198411615190278

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20708466451397

> <JCHEM_PKA_STRONGEST_BASIC>
8.636441603618017

> <JCHEM_POLAR_SURFACE_AREA>
162.73000000000002

> <JCHEM_REFRACTIVITY>
133.4951

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aS,7aS)-7-[(1S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.991 -11.677   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.991 -10.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.325  -9.367   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.659 -10.137   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.325  -7.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.659  -7.057   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.659  -5.517   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.325  -4.747   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.325  -3.207   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.659  -2.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.659  -0.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.992  -0.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.992   1.413   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.326   2.183   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.326  -0.897   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.660  -0.127   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.326  -2.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.660  -3.207   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.992  -3.207   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.992  -4.747   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.991  -5.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.527  -5.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.051  -3.576   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.081  -2.432   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.605  -0.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.099  -0.647   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.068  -1.791   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.544  -3.256   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.702  -4.161   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.947  -3.256   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.454  -3.576   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.484  -2.432   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.008  -0.967   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.502  -0.647   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.472  -1.791   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.621  -6.287   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.527  -7.533   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.991  -7.057   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   38                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   30                                                  
CONECT   36   22   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    5   21                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂N₂O₉

Average Mass

528.5580 Da

Monoisotopic Mass

528.21078 Da

IUPAC Name

methyl (1S,4aS,7aS)-7-[(1S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

methyl (1S,4aS,7aS)-7-[(1S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2[C@@H]1NCCC2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C27H32N2O9/c1-35-25(34)16-11-36-26(38-27-24(33)23(32)22(31)18(10-30)37-27)19-13(16)6-7-15(19)20-21-14(8-9-28-20)12-4-2-3-5-17(12)29-21/h2-5,7,11,13,18-20,22-24,26-33H,6,8-10H2,1H3/t13-,18-,19+,20+,22-,23+,24-,26+,27-/m1/s1

InChI Key

CNDZNSRMCKQXEC-FEVNHLBLSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Harman
Beta-carboline
Pyridoindole
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Iridoid-skeleton
Aromatic monoterpenoid
Monoterpenoid
3-alkylindole
Alkaloid or derivatives
Indole
Indole or derivatives
Aralkylamine
Oxane
Monosaccharide
Benzenoid
Pyrrole
Vinylogous ester
Heteroaromatic compound
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Amine
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Primary alcohol
Carbonyl group
Alcohol
Organooxygen compound
Organonitrogen 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	0.53	ALOGPS
logP	-0.046	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.5 m³·mol⁻¹	ChemAxon
Polarizability	53.32 Å³	ChemAxon
Number of Rings	6	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

C00040100

Chemspider ID

24675511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46878353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kerber VA, Passos CS, Verli H, Fett-Neto AG, Quirion JP, Henriques AT: Psychollatine, a glucosidic monoterpene indole alkaloid from Psychotria umbellata. J Nat Prod. 2008 Apr;71(4):697-700. doi: 10.1021/np0703951. Epub 2008 Feb 21. [PubMed:18288808 ]
Fragoso V, do Nascimento NC, Moura DJ, e Silva AC, Richter MF, Saffi J, Fett-Neto AG: Antioxidant and antimutagenic properties of the monoterpene indole alkaloid psychollatine and the crude foliar extract of Psychotria umbellata Vell. Toxicol In Vitro. 2008 Apr;22(3):559-66. doi: 10.1016/j.tiv.2007.11.010. Epub 2007 Nov 19. [PubMed:18093795 ]
Both FL, Meneghini L, Kerber VA, Henriques AT, Elisabetsky E: Role of glutamate and dopamine receptors in the psychopharmacological profile of the indole alkaloid psychollatine. J Nat Prod. 2006 Mar;69(3):342-5. doi: 10.1021/np050291v. [PubMed:16562831 ]
Both FL, Meneghini L, Kerber VA, Henriques AT, Elisabetsky E: Psychopharmacological profile of the alkaloid psychollatine as a 5HT2A/C serotonin modulator. J Nat Prod. 2005 Mar;68(3):374-80. doi: 10.1021/np049695y. [PubMed:15787439 ]
Paranhos JT, Fragoso V, Henriques AT, Ferreira AG, Fett-Neto AG: Regeneration of Psychotria umbellata and production of the analgesic indole alkaloid umbellatine. Tree Physiol. 2005 Feb;25(2):251-5. doi: 10.1093/treephys/25.2.251. [PubMed:15574407 ]
LOTUS database [Link]

Showing NP-Card for methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0149554)

MOL for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0149554 (methyl (1s,4as,7as)-7-[(1s)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)