NP-MRD: Showing NP-Card for (1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one (NP0233433)

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Record Information

Version

2.0

Created at

2022-09-06 15:02:10 UTC

Updated at

2022-09-06 15:02:10 UTC

NP-MRD ID

NP0233433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one

Description

Pseudomajucin belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one is found in Illicium anisatum. (1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one was first documented in 2010 (PMID: 19670158). Based on a literature review a small amount of articles have been published on Pseudomajucin (PMID: 25272497) (PMID: 23302524) (PMID: 21351509) (PMID: 20939280).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.3552   -0.2299    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.1119    0.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2517   -0.3475   -0.8452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8549   -1.4961   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    0.9801   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    1.9370   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    1.3595    0.6758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2166    1.9891    1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.3425    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    0.4596    0.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8159    1.3072   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    0.9850   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    1.6462   -2.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -0.1333   -2.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -0.4244   -0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6600   -1.8613   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.5841    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8812   -1.2069   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.4681    1.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7489    0.1690    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.4601   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -1.2855    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    0.0158    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -0.7158    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -2.4249   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -1.5383   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -1.3554   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    0.8073   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.2166   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    1.9392    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    2.4091    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    1.0750    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    1.0958   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    2.3940   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -2.3354    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.4455   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -2.4811    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -1.1138   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.8995    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.0909    3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.4536    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    1.2335    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 17  1  0
 17 18  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  6
 14 12  1  0
 12 13  2  0
 12 11  1  0
 10 11  1  6
 10  9  1  0
  9  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  6
  3  2  1  0
  2  1  1  0
 10 19  1  0
  2  7  1  0
 10 15  1  0
  3 15  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 19 39  1  1
 17 37  1  1
 18 38  1  0
 16 35  1  0
 16 36  1  0
 11 33  1  0
 11 34  1  0
  9 31  1  0
  9 32  1  0
  8 30  1  0
  5 28  1  0
  5 29  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  2 24  1  1
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1652309062217022D          

 20 23  0  0  1  0            999 V2000
    0.5420    1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2688    0.7267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1676   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    1.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    2.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3465    3.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    1.9939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2406    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1797    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    1.4551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0627    2.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    2.1682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6478    2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
  3 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0233433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H](O)C[C@]23OC(=O)C[C@]12C[C@@]1(O)OC[C@]3(C)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-8-10(16)4-15-12(3)7-19-14(18,9(12)2)6-13(8,15)5-11(17)20-15/h8-10,16,18H,4-7H2,1-3H3/t8-,9+,10-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
UOJOLCLAGZTOOG-WIGOYUARSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.336

> <EXACT_MASS>
282.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62962197075631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,12R,13S,14S)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1^{2,5}.0^{1,7}]tetradecan-9-one

> <JCHEM_LOGP>
0.12672276866666557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.83957632188012

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.813312887473502

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8692386257466547

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
69.2852

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,12R,13S,14S)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1^{2,5}.0^{1,7}]tetradecan-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.012   3.182   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.551   3.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.368   1.356   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.179  -0.172   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.828   1.849   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.352   3.297   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.547   4.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.380   5.905   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.018   4.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.918   3.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.449   3.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   2.578   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.894   2.560   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.303   1.707   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.074   2.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.335   1.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.362   2.716   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.984   4.125   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.588   4.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.209   5.456   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5   15                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    3   10   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₅

Average Mass

282.3360 Da

Monoisotopic Mass

282.14672 Da

IUPAC Name

(1S,2S,5R,7R,12R,13S,14S)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1^{2,5}.0^{1,7}]tetradecan-9-one

Traditional Name

(1S,2S,5R,7R,12R,13S,14S)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1^{2,5}.0^{1,7}]tetradecan-9-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](O)C[C@]23OC(=O)C[C@]12C[C@@]1(O)OC[C@]3(C)[C@@H]1C

InChI Identifier

InChI=1S/C15H22O5/c1-8-10(16)4-15-12(3)7-19-14(18,9(12)2)6-13(8,15)5-11(17)20-15/h8-10,16,18H,4-7H2,1-3H3/t8-,9+,10-,12-,13+,14-,15-/m1/s1

InChI Key

UOJOLCLAGZTOOG-WIGOYUARSA-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
Illicium anisatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	0.13	ChemAxon
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.29 m³·mol⁻¹	ChemAxon
Polarizability	28.63 Å³	ChemAxon
Number of Rings	4	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

C00032675

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

14447792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Niu CS, Wang YD, Qu J, Yu SS, Li Y, Liu YB, Ma SG, Lv HN, Chen X, Xu S: [Chemical constituents from roots of Illicium majus]. Zhongguo Zhong Yao Za Zhi. 2014 Jul;39(14):2689-92. [PubMed:25272497 ]
Liu JF, Jiang ZY, Zhang Q, Shi Y, Ma YB, Xie MJ, Zhang XM, Chen JJ: Henrylactones A-E and anti-HBV constituents from Illicium henryi. Planta Med. 2010 Feb;76(2):152-8. doi: 10.1055/s-0029-1186037. Epub 2009 Aug 10. [PubMed:19670158 ]
Wei DD, Wang JS, Zhang Y, Kong LY: A new phenylpropanoid glycoside from the fruits of Illicium simonsii. Chin J Nat Med. 2012 Jan;10(1):20-3. doi: 10.1016/S1875-5364(12)60004-1. [PubMed:23302524 ]
Ma HJ, Ma CH, Huang JM: [Two new sesquiterpene lactones from the pericarp of Illicium macranthum]. Yao Xue Xue Bao. 2010 Mar;45(3):330-3. [PubMed:21351509 ]
Hu Y, Duan T, Cao F, Yu J, Huang J: [Evaluation of LC-MS chromatograms of pericarps from Illium species]. Zhongguo Zhong Yao Za Zhi. 2010 Jul;35(14):1836-9. doi: 10.4268/cjcmm20101415. [PubMed:20939280 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one (NP0233433)

MOL for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

3D MOL for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

3D SDF for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

3D-SDF for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

PDB for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

3D PDB for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

SMILES for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

INCHI for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

Structure for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)

3D Structure for NP0233433 ((1s,2s,5r,7r,12r,13s,14s)-5,12-dihydroxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.1²,⁵.0¹,⁷]tetradecan-9-one)