Np mrd loader

Showing NP-Card for 3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+ (NP0034527)

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Record Information
Version2.0
Created at2021-06-20 18:13:54 UTC
Updated at2021-06-30 00:04:58 UTC
NP-MRD IDNP0034527
Secondary Accession NumbersNone
Natural Product Identification
Common Name3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+
Provided ByJEOL DatabaseJEOL Logo
DescriptionCHEMBL540942 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+ is found in Caulophyllum thalictroides. 3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+ was first documented in 2009 (Matsuo, Y., et al.). Based on a literature review very few articles have been published on CHEMBL540942.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)


  Mrv1652306202120133D          

119126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)

     RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
    0.3543    3.5556   -6.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    3.9555   -5.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1612    2.6990   -4.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7520    2.5258   -3.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2265    2.4562   -2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.3675   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.1898   -0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1237    0.8872    0.7352 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)


  Mrv1652306202120133D          

119126  0  0  0  0            999 V2000
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    1.8024    1.8166   -5.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    3.4427   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.3495   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    1.6048   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    2.2689   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    3.3209   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.3010   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    2.0915    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    2.1712    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    3.0554    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.4518    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -0.1598   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -0.3027    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.7032    2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -2.0859    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -2.6836    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -0.3892    3.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -1.7857    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787   -2.5443    4.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0897   -2.2807    6.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -4.1714    3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -4.4898    6.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.7247    5.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -3.6130    5.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -4.6397    5.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -7.3801    4.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -6.5883    4.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -5.4256    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -7.3778    6.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -7.1714    6.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -4.6642    7.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -6.6006    8.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -6.2886    6.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -5.0539    8.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.6936    3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.7912    4.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.0611    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -2.3460    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -3.0584    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.9656    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -1.1753    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    0.5568    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4663   -0.8821   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    2.5550   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.5364    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    3.4615   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6738   -0.8699   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.3004   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    0.6077   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    2.3448   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.8172   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    0.6900   -4.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    2.7371   -6.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.7656   -6.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    3.5312   -7.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    4.4763   -7.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    6.6442   -5.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    5.8139   -7.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    6.6455   -7.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0034527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]6([H])[C@]([H])(C([H])([H])[H])[C@]7(OC(=O)[C@@]6(C([H])([H])C7([H])[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-20-27-21-8-9-25-37(4)12-11-26(51-34-32(28(44)22(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33)36(2,3)24(37)10-13-39(25,6)38(21,5)14-16-41(27)17-15-40(20,7)53-35(41)48/h20-34,42-47H,8-19H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41+/m0/s1

> <INCHI_KEY>
GQIGTWDQVFHWNU-YEMHOYETSA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.967

> <EXACT_MASS>
750.455427565

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.5241628399107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.425312441333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.764704899094372

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.11593496043513

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873343

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
189.90200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)

     RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
    0.3543    3.5556   -6.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    3.9555   -5.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1612    2.6990   -4.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7520    2.5258   -3.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2265    2.4562   -2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    2.3675   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.1898   -0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1237    0.8872    0.7352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0033    2.1063    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.5527    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.0430    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -1.2879    2.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1126   -1.7693    3.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -2.1825    3.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3191   -1.0343    3.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120   -1.3406    3.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1243   -2.2645    4.7598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0072   -1.5792    6.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -3.5124    4.7885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5626   -4.2342    5.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -3.1714    4.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0493   -4.4158    4.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -4.5862    5.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9530   -5.3808    4.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -5.6098    5.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1837   -6.4138    4.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -5.7057    3.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -6.3666    6.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2341   -6.4971    7.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -5.6066    7.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3256   -6.3667    8.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -5.3393    6.5618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1896   -4.6152    7.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.0427    2.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2423   -0.2174    3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -2.4297    2.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -0.4082    1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1194   -0.2341    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    0.0269   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.2651   -0.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6175    2.5219   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    1.3047   -2.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0700   -0.0310   -3.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    1.4703   -2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    1.6367   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    2.7694   -4.7926 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.354   3.556  -6.204  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.522   3.955  -5.294  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.161   2.699  -4.613  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.752   2.526  -3.113  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.227   2.456  -2.922  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.192   2.368  -1.454  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.473   1.190  -0.714  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.124   0.887   0.735  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.003   2.106   1.680  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.638   0.553   0.595  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.280  -0.043   1.847  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.557  -1.288   2.370  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.113  -1.769   3.606  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.485  -2.183   3.546  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.319  -1.034   3.671  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.712  -1.341   3.620  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.124  -2.264   4.760  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.007  -1.579   6.014  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.244  -3.512   4.789  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.563  -4.234   5.995  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.745  -3.171   4.708  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.049  -4.416   4.466  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.879  -4.586   5.268  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.953  -5.381   4.513  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.285  -5.610   5.210  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.184  -6.414   4.264  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.357  -5.706   3.039  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.045  -6.367   6.525  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.234  -6.497   7.309  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.983  -5.607   7.367  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.326  -6.367   8.537  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.252  -5.339   6.562  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.190  -4.615   7.375  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.022  -1.043   2.578  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.242  -0.217   3.855  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.630  -2.430   2.826  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.587  -0.408   1.272  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.119  -0.234   1.288  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.661   0.027  -0.122  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.049   1.265  -0.835  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.618   2.522  -0.111  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.462   1.305  -2.413  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.070  -0.031  -3.126  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.999   1.470  -2.603  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.438   1.637  -4.061  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.705   2.769  -4.793  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.045   2.708  -6.300  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.403   3.887  -7.034  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.632   4.754  -6.028  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.114   6.029  -6.693  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.579   5.168  -5.012  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.186   4.151  -4.331  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.025   4.360  -3.467  0.00  0.00           O+0
HETATM   54  H   UNK     0      -0.394   2.975  -5.656  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.687   2.943  -7.048  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.156   4.437  -6.603  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.124   4.613  -4.509  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.802   1.817  -5.158  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.088   3.443  -2.612  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.253   3.349  -3.335  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.188   1.605  -3.474  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.282   2.269  -1.436  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.037   3.321  -0.968  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.174   0.301  -1.284  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.907   2.091   2.281  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.830   2.171   2.392  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.028   3.055   1.140  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.205   1.452   0.327  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.782  -0.160  -0.228  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.311  -0.303   1.579  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.373   0.703   2.643  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.673  -2.086   1.623  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.666  -2.684   2.586  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.248  -0.389   3.695  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.944  -1.786   2.646  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.179  -2.544   4.660  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.090  -2.281   6.692  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.510  -4.171   3.953  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.715  -4.490   6.420  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.423  -2.725   5.657  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.420  -3.613   5.481  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.764  -4.640   5.397  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.731  -7.380   4.018  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.172  -6.588   4.697  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.459  -5.426   2.770  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.336  -7.378   6.333  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.803  -7.171   6.896  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.562  -4.664   7.740  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.469  -6.601   8.949  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.742  -6.289   6.311  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.147  -5.054   8.252  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.355   0.694   3.901  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.008  -0.791   4.756  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.297   0.061   3.945  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.680  -2.346   3.124  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.578  -3.058   1.931  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.125  -2.966   3.634  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.402  -1.175   0.501  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.432   0.557   1.975  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.608  -1.146   1.643  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.752   0.122  -0.062  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.466  -0.882  -0.699  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.710   2.555  -0.153  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.396   2.536   0.953  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.242   3.462  -0.520  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.237   0.001  -4.206  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.674  -0.870  -2.766  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.020  -0.300  -3.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.529   0.608  -2.182  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.361   2.345  -2.059  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.521   1.817  -4.076  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.293   0.690  -4.595  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.132   2.737  -6.452  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.693   1.766  -6.738  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.759   3.531  -7.845  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.202   4.476  -7.502  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.561   6.644  -5.975  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.464   5.814  -7.546  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.948   6.646  -7.048  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3   49    1   57                                             
CONECT    3    4   46    2   58                                             
CONECT    4    5   42    3   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    7    5   62   63                                             
CONECT    7    8   40    6   64                                             
CONECT    8    7    9   10   37                                             
CONECT    9    8   65   66   67                                             
CONECT   10   11    8   68   69                                             
CONECT   11   12   10   70   71                                             
CONECT   12   13   11   34   72                                             
CONECT   13   12   14                                                       
CONECT   14   21   15   13   73                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   74   75                                             
CONECT   17   19   16   18   76                                             
CONECT   18   17   77                                                       
CONECT   19   21   17   20   78                                             
CONECT   20   19   79                                                       
CONECT   21   14   19   22   80                                             
CONECT   22   21   23                                                       
CONECT   23   24   32   22   81                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   82                                             
CONECT   26   27   25   83   84                                             
CONECT   27   26   85                                                       
CONECT   28   25   29   30   86                                             
CONECT   29   28   87                                                       
CONECT   30   31   32   28   88                                             
CONECT   31   30   89                                                       
CONECT   32   33   23   30   90                                             
CONECT   33   32   91                                                       
CONECT   34   35   36   12   37                                             
CONECT   35   34   92   93   94                                             
CONECT   36   34   95   96   97                                             
CONECT   37   38   98   34    8                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40  101  102                                             
CONECT   40   39    7   42   41                                             
CONECT   41   40  103  104  105                                             
CONECT   42   40    4   44   43                                             
CONECT   43   42  106  107  108                                             
CONECT   44   42   45  109  110                                             
CONECT   45   44   46  111  112                                             
CONECT   46   45    3   47   52                                             
CONECT   47   46   48  113  114                                             
CONECT   48   47   49  115  116                                             
CONECT   49   48    2   50   51                                             
CONECT   50   49  117  118  119                                             
CONECT   51   52   49                                                       
CONECT   52   46   53   51                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   23                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  252    0
END
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3D PDB for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)

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SMILES for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]6([H])[C@]([H])(C([H])([H])[H])[C@]7(OC(=O)[C@@]6(C([H])([H])C7([H])[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0034527 (3beta-[(O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy]-20bet+)
InChI=1S/C41H66O12/c1-20-27-21-8-9-25-37(4)12-11-26(51-34-32(28(44)22(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33)36(2,3)24(37)10-13-39(25,6)38(21,5)14-16-41(27)17-15-40(20,7)53-35(41)48/h20-34,42-47H,8-19H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41+/m0/s1
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SynonymsNot Available
Chemical FormulaC41H66O12
Average Mass750.9670 Da
Monoisotopic Mass750.45543 Da
IUPAC Name(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-one
Traditional Name(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-one
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]6([H])[C@]([H])(C([H])([H])[H])[C@]7(OC(=O)[C@@]6(C([H])([H])C7([H])[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C41H66O12/c1-20-27-21-8-9-25-37(4)12-11-26(51-34-32(28(44)22(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33)36(2,3)24(37)10-13-39(25,6)38(21,5)14-16-41(27)17-15-40(20,7)53-35(41)48/h20-34,42-47H,8-19H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41+/m0/s1
InChI KeyGQIGTWDQVFHWNU-YEMHOYETSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Caulophyllum thalictroidesJEOL database
    • Matsuo, Y., et al, J. Nat. Prod. 72, 1155 (2009)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Naphthopyran
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Naphthalene
    • 

  • Delta valerolactone
    • 

  • Delta_valerolactone
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3ALOGPS
logP3.43ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.12ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area184.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity189.9 m³·mol⁻¹ChemAxon
Polarizability83.52 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24613002  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44179655  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Matsuo, Y., et al. (2009). Matsuo, Y., et al, J. Nat. Prod. 72, 1155 (2009). J. Nat. Prod..