NP-MRD: Showing NP-Card for brevicuspisaponin 1 (NP0029816)

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Record Information

Version

2.0

Created at

2021-06-19 21:20:44 UTC

Updated at

2021-06-29 23:57:25 UTC

NP-MRD ID

NP0029816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brevicuspisaponin 1

Provided By

JEOL Database JEOL Logo

Description

brevicuspisaponin 1 is found in Ilex brevicuspis. brevicuspisaponin 1 was first documented in 2000 (Taketa, A. T. C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123203D          

100105  0  0  0  0            999 V2000
    6.0677   -1.1210    5.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.5587    4.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8521   -1.6591    6.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4300   -2.1630    6.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6114   -1.3146    5.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2906    0.0286    5.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.2393    6.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    1.0259    4.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.0504    4.8385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5774   -1.4470    3.7185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1363   -1.3602    2.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3587   -2.8249    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -0.7278    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.1447    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.6161    0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0611   -0.2320   -0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7807    1.2568   -4.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.6357   -5.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0018    2.1388   -5.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    2.6172   -6.8203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3945    3.7088   -7.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3135    4.9046   -6.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    3.2461   -7.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6842    4.3472   -7.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.7138   -6.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6415    2.1830   -6.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.4880   -2.9010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3882   -1.8613   -3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9444   -0.6815   -1.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8396   -0.7181   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7902   -0.5121    1.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2440    0.8221    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -1.2221    3.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8838   -0.6742    3.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9841    0.8179    4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.8405    2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446   -1.0452    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -0.1547    5.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -1.8531    5.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0101    0.6010   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    1.6647    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.2114   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.1492   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.3751   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.9320   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -0.5284   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    1.0476   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.6932   -3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.4061   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3569    0.7762   -6.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823    1.7658   -7.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    3.0111   -6.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9655    2.4689   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    4.0393   -7.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    3.5308   -5.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    1.6588   -5.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -1.8172   -4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -2.6505   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5370    1.5283   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3737    1.2200   -3.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.6966   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.2699   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -1.3626   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.3290    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -1.3606    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    1.5198    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    1.3502    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    0.6504    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3141   -1.6441    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123203D          

100105  0  0  0  0            999 V2000
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 39 40  1  1  0  0  0
 28 29  1  0  0  0  0
  6  7  2  0  0  0  0
 16 15  1  0  0  0  0
  6  8  1  0  0  0  0
 39 11  1  0  0  0  0
 42 43  1  0  0  0  0
 13 14  2  0  0  0  0
 42 44  1  6  0  0  0
 14 15  1  0  0  0  0
 34 35  1  0  0  0  0
 23 22  1  0  0  0  0
 27 77  1  0  0  0  0
 23 73  1  6  0  0  0
 26 76  1  6  0  0  0
 28 78  1  6  0  0  0
 29 79  1  0  0  0  0
 30 80  1  1  0  0  0
 31 81  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  6  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 64  1  6  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 41 96  1  6  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  2 48  1  6  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 18 65  1  0  0  0  0
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 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
  8 53  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44100  1  0  0  0  0
 35 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-19-9-14-35(29(40)41)16-15-32(4)20(27(35)34(19,6)42)7-8-23-30(2)12-11-24(44-28-26(39)25(38)21(37)17-43-28)31(3,18-36)22(30)10-13-33(23,32)5/h7,19,21-28,36-39,42H,8-18H2,1-6H3,(H,40,41)/t19-,21-,22+,23+,24-,25-,26+,27-,28-,30-,31+,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
BHSUFIXFUOVBAB-LHJFWTMNSA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.39992307045483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.9232800543333335

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.243056903736948

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643417366998186

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723758010718

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
163.52860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
    6.0677   -1.1210    5.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.5587    4.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8521   -1.6591    6.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -2.1630    6.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -1.3146    5.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2906    0.0286    5.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.2393    6.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    1.0259    4.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.0504    4.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -1.4470    3.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.3602    2.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3587   -2.8249    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -0.7278    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.1447    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.6161    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -0.2320   -0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013    0.2480   -1.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974    1.7434   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    0.0731   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.6053   -3.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.1457   -4.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7807    1.2568   -4.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.6357   -5.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0018    2.1388   -5.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    2.6172   -6.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    3.7088   -7.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3135    4.9046   -6.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    3.2461   -7.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6842    4.3472   -7.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.7138   -6.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6415    2.1830   -6.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.4880   -2.9010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3882   -1.8613   -3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.5422   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705    0.7018   -4.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.6815   -1.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8396   -0.7181   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.2971    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -0.5121    1.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2440    0.8221    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -1.2221    3.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8838   -0.6742    3.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9841    0.8179    4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.8405    2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446   -1.0452    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -0.1547    5.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6974   -2.5723    4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -2.3546    6.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -0.6929    6.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -2.2097    7.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -3.2006    5.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    1.7909    5.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -3.1121    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -2.0266    5.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7646   -2.8739    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0010    0.5788    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    0.6010   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    1.6647    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.2114   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.1492   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.3751   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.9320   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -0.5284   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    1.0476   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.6932   -3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.4061   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4961    3.0111   -6.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5986    4.0393   -7.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9318   -1.8172   -4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -2.6505   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7084   -1.3626   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -2.3290    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0035    1.1893    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3506    1.4415    3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -1.6441    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 20 21  1  0
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 23 30  1  0
 30 28  1  0
 28 26  1  0
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 11 10  1  0
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  5  9  1  0
 20 19  1  0
 41  5  1  0
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  2  1  1  0
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  6  7  2  0
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 21 72  1  6
 19 68  1  0
 19 69  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  6
 34 85  1  0
 34 86  1  0
 10 56  1  0
 10 57  1  0
  9 54  1  0
  9 55  1  0
 41 96  1  6
  4 51  1  0
  4 52  1  0
  3 49  1  0
  3 50  1  0
  2 48  1  6
 12 58  1  0
 12 59  1  0
 12 60  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
  8 53  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
 35 87  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       6.068  -1.121   5.236  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.622  -1.559   4.962  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.852  -1.659   6.281  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.430  -2.163   6.063  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.611  -1.315   5.049  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.291   0.029   5.712  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.232   0.239   6.915  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.999   1.026   4.864  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.267  -2.050   4.838  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.577  -1.447   3.719  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.136  -1.360   2.336  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.359  -2.825   1.843  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.548  -0.728   2.501  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.010   0.145   1.582  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.295   0.616   0.350  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.061  -0.232  -0.013  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.701   0.248  -1.331  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.097   1.743  -1.274  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.274   0.073  -2.551  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.334  -0.605  -3.784  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.761  -0.146  -4.082  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.781   1.257  -4.343  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.330   1.636  -5.644  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.002   2.139  -5.564  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.492   2.617  -6.820  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.395   3.709  -7.429  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.314   4.905  -6.642  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.849   3.246  -7.488  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.684   4.347  -7.885  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.310   2.714  -6.133  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.642   2.183  -6.285  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.734  -0.488  -2.901  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.388  -1.861  -3.251  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.890   0.542  -2.792  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.571   0.702  -4.042  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.944  -0.682  -1.543  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.840  -0.718  -0.289  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.075  -1.297   0.901  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.790  -0.512   1.282  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.244   0.822   1.948  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.404  -1.222   3.705  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.884  -0.674   3.909  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.984   0.818   4.265  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.632  -0.841   2.686  0.00  0.00           O+0
HETATM   45  H   UNK     0       6.645  -1.045   4.309  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.110  -0.155   5.749  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.572  -1.853   5.877  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.697  -2.572   4.541  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.368  -2.355   6.955  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.837  -0.693   6.797  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.919  -2.210   7.033  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.489  -3.201   5.706  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.796   1.791   5.441  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.442  -3.112   4.626  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.323  -2.027   5.765  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.898  -0.462   4.064  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.495  -2.041   3.626  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.060  -3.382   2.472  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.765  -2.874   0.829  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.569  -3.406   1.865  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.001   0.579   1.673  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.010   0.601  -0.480  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.032   1.665   0.518  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.460  -1.211  -0.308  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.326   2.149  -2.260  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.291   2.375  -0.895  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.985   1.932  -0.670  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.148  -0.528  -2.272  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.686   1.048  -2.844  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.322  -1.693  -3.643  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.320  -0.406  -4.641  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.117  -0.661  -4.983  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.357   0.776  -6.327  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.582   1.766  -7.505  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.496   3.011  -6.635  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.038   3.974  -8.430  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.063   5.458  -6.944  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.966   2.469  -8.253  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.599   4.039  -7.716  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.386   3.531  -5.405  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.812   1.659  -5.467  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.932  -1.817  -4.202  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.634  -2.651  -3.346  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.105  -2.177  -2.486  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.537   1.528  -2.483  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.638   0.214  -2.063  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.374   1.220  -3.848  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.519  -1.697  -1.608  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.239   0.270  -0.043  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.708  -1.363  -0.462  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.831  -2.329   0.632  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.754  -1.361   1.760  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.692   1.520   1.246  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.420   1.350   2.435  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.017   0.650   2.705  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.588  -2.270   3.418  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.003   1.189   4.106  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.717   1.026   5.304  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.351   1.442   3.631  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.314  -1.644   2.240  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3   42    1   48                                             
CONECT    3    4    2   49   50                                             
CONECT    4    5    3   51   52                                             
CONECT    5    9   41    4    6                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   53                                                       
CONECT    9   10    5   54   55                                             
CONECT   10   11    9   56   57                                             
CONECT   11   13   10   12   39                                             
CONECT   12   11   58   59   60                                             
CONECT   13   11   41   14                                                  
CONECT   14   13   15   61                                                  
CONECT   15   16   14   62   63                                             
CONECT   16   17   39   15   64                                             
CONECT   17   16   19   36   18                                             
CONECT   18   17   65   66   67                                             
CONECT   19   20   17   68   69                                             
CONECT   20   21   19   70   71                                             
CONECT   21   20   32   22   72                                             
CONECT   22   21   23                                                       
CONECT   23   30   24   22   73                                             
CONECT   24   25   23                                                       
CONECT   25   26   24   74   75                                             
CONECT   26   28   25   27   76                                             
CONECT   27   26   77                                                       
CONECT   28   30   26   29   78                                             
CONECT   29   28   79                                                       
CONECT   30   31   23   28   80                                             
CONECT   31   30   81                                                       
CONECT   32   34   21   36   33                                             
CONECT   33   32   82   83   84                                             
CONECT   34   32   35   85   86                                             
CONECT   35   34   87                                                       
CONECT   36   32   17   37   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   39   91   92                                             
CONECT   39   38   16   40   11                                             
CONECT   40   39   93   94   95                                             
CONECT   41   13    5   42   96                                             
CONECT   42   41    2   43   44                                             
CONECT   43   42   97   98   99                                             
CONECT   44   42  100                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END

RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
    6.0677   -1.1210    5.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -1.5587    4.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8521   -1.6591    6.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -2.1630    6.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -1.3146    5.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2906    0.0286    5.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.2393    6.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    1.0259    4.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -2.0504    4.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -1.4470    3.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.3602    2.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3587   -2.8249    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -0.7278    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.1447    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.6161    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -0.2320   -0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013    0.2480   -1.3308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974    1.7434   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    0.0731   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.6053   -3.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -0.1457   -4.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7807    1.2568   -4.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.6357   -5.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0018    2.1388   -5.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    2.6172   -6.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    3.7088   -7.4287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3135    4.9046   -6.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    3.2461   -7.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6842    4.3472   -7.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.7138   -6.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6415    2.1830   -6.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.4880   -2.9010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3882   -1.8613   -3.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.5422   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705    0.7018   -4.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.6815   -1.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8396   -0.7181   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.2971    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -0.5121    1.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2440    0.8221    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -1.2221    3.7050 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8838   -0.6742    3.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9841    0.8179    4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.8405    2.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446   -1.0452    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -0.1547    5.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -1.8531    5.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -2.5723    4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -2.3546    6.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -0.6929    6.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -2.2097    7.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -3.2006    5.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    1.7909    5.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -3.1121    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -2.0266    5.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -0.4620    4.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -2.0408    3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -3.3818    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -2.8739    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -3.4057    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    0.5788    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    0.6010   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    1.6647    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.2114   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.1492   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.3751   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.9320   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -0.5284   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    1.0476   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.6932   -3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.4061   -4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0165    0.6504    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -2.2701    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    1.1893    4.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    1.0259    5.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    1.4415    3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -1.6441    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 87  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

(1R,2S,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1R,2S,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bR)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C35H56O9/c1-19-9-14-35(29(40)41)16-15-32(4)20(27(35)34(19,6)42)7-8-23-30(2)12-11-24(44-28-26(39)25(38)21(37)17-43-28)31(3,18-36)22(30)10-13-33(23,32)5/h7,19,21-28,36-39,42H,8-18H2,1-6H3,(H,40,41)/t19-,21-,22+,23+,24-,25-,26+,27-,28-,30-,31+,32+,33+,34+,35-/m0/s1

InChI Key

BHSUFIXFUOVBAB-LHJFWTMNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ilex brevicuspis	JEOL database	Taketa, A. T. C., et al, Phytochemistry 53, 901 (2000)

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	3.17	ALOGPS
logP	2.92	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.53 m³·mol⁻¹	ChemAxon
Polarizability	69.4 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	No	ChemAxon

External Links

Not Available

References

General References

Taketa, A. T. C., et al. (2000). Taketa, A. T. C., et al, Phytochemistry 53, 901 (2000). Phytochem..

Showing NP-Card for brevicuspisaponin 1 (NP0029816)

MOL for NP0029816 (brevicuspisaponin 1)

3D MOL for NP0029816 (brevicuspisaponin 1)

3D SDF for NP0029816 (brevicuspisaponin 1)

3D-SDF for NP0029816 (brevicuspisaponin 1)

PDB for NP0029816 (brevicuspisaponin 1)

3D PDB for NP0029816 (brevicuspisaponin 1)

SMILES for NP0029816 (brevicuspisaponin 1)

INCHI for NP0029816 (brevicuspisaponin 1)

Structure for NP0029816 (brevicuspisaponin 1)

3D Structure for NP0029816 (brevicuspisaponin 1)