NP-MRD: Showing NP-Card for (1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate (NP0228241)

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Record Information

Version

2.0

Created at

2022-09-06 07:48:58 UTC

Updated at

2022-09-06 07:48:58 UTC

NP-MRD ID

NP0228241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate

Description

(1S,3R,3'R,4'bS,7'R,8'aS,9'S,10'S)-3'-(acetyloxy)-9'-hydroxy-3,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-3',4',4'b,5',6',7',8',8'a,9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthrene]-10'-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate is found in Plectranthus edulis. Based on a literature review very few articles have been published on (1S,3R,3'R,4'bS,7'R,8'aS,9'S,10'S)-3'-(acetyloxy)-9'-hydroxy-3,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-3',4',4'b,5',6',7',8',8'a,9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthrene]-10'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209492D          

 31 34  0  0  1  0            999 V2000
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6336   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5855   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6039   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2539   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 11  1  0  0  0  0
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 15 20  1  0  0  0  0
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 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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   -0.6071   -1.8386    0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0482    0.4995    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.5018    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    2.5633   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    1.2873    0.7973 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3436    2.2566    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    3.0912    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    4.1357    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    2.9444    2.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -0.0998    0.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2961   -0.5213    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.3072   -0.8465 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4242   -1.5144   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -1.0496    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -2.1314    1.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.8036    0.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9882    0.5250    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    2.2165   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    2.5024   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3196    1.2770    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    4.5809   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.7273    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    4.9331    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.1577    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1002    0.5729   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -1.1920   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -2.2446   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -2.0057   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.3161    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.4058    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.3116    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    2.4804   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0157    1.5207   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
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 15 13  1  0
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  2  1  2  3
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 23 48  1  0
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 15 41  1  1
 18 42  1  0
 18 43  1  0
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  6 37  1  1
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  4 35  1  6
  5 36  1  0
  3 34  1  6
  1 32  1  0
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 30 58  1  1
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 29 56  1  0
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 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END


  Mrv1652309062209492D          

 31 34  0  0  1  0            999 V2000
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6336   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 30 31  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0228241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@]11[C@@H](OC(C)=O)C(=O)C2=C([C@H](OC(C)=O)[C@@H](O)[C@H]3C(=C)[C@H](C)CC[C@]23C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-10-7-8-23(6)16(12(10)3)18(27)20(30-13(4)25)15-17(23)19(28)22(31-14(5)26)24(21(15)29)9-11(24)2/h10-11,16,18,20,22,27H,3,7-9H2,1-2,4-6H3/t10-,11-,16-,18+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
ZVRWSEZXTHNRRP-KQTOYBHISA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.329375532016684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3'R,4'bS,7'R,8'aS,9'S,10'S)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-3',4',4'b,5',6',7',8',8'a,9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthrene]-10'-yl acetate

> <JCHEM_LOGP>
2.270571893

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.190752906460212

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72951816874755

> <JCHEM_PKA_STRONGEST_BASIC>
-3.34712068965242

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
110.18269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3'R,4'bS,7'R,8'aS,9'S,10'S)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'H-spiro[cyclopropane-1,2'-phenanthrene]-10'-yl acetate

> <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      -4.207  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.897  -5.541   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.183  -5.541   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.413  -6.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.183  -8.208   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.127  -6.875   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.413   1.127   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.493   1.127   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.033   1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.803   2.461   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.803  -0.206   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.826  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.826  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.596  -3.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.493  -4.207   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.747  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   24                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22   24                                             
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22                                                            
CONECT   24   20   11   25                                                  
CONECT   25   24                                                            
CONECT   26   12    3   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    2   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,3'r,4'BS,7'r,8'AS,9's,10's)-3'-(acetyloxy)-9'-hydroxy-3,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-3',4',4'b,5',6',7',8',8'a,9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthrene]-10'-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@]11[C@@H](OC(C)=O)C(=O)C2=C([C@H](OC(C)=O)[C@@H](O)[C@H]3C(=C)[C@H](C)CC[C@]23C)C1=O

InChI Identifier

InChI=1S/C24H30O7/c1-10-7-8-23(6)16(12(10)3)18(27)20(30-13(4)25)15-17(23)19(28)22(31-14(5)26)24(21(15)29)9-11(24)2/h10-11,16,18,20,22,27H,3,7-9H2,1-2,4-6H3/t10-,11-,16-,18+,20+,22+,23+,24-/m1/s1

InChI Key

ZVRWSEZXTHNRRP-KQTOYBHISA-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
Coleus maculosus subsp. edulis	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

Abietane diterpenoid
Diterpenoid
Phenanthrene
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

13894271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate (NP0228241)

MOL for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

3D MOL for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

3D SDF for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

3D-SDF for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

PDB for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

3D PDB for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

SMILES for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

INCHI for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

Structure for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)

3D Structure for NP0228241 ((1s,2r,3'r,4'bs,7'r,8'as,9's,10's)-3'-(acetyloxy)-9'-hydroxy-2,4'b,7'-trimethyl-8'-methylidene-1',4'-dioxo-5',6',7',8'a,9',10'-hexahydro-3'h-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate)