Np mrd loader

Showing NP-Card for 19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+ (NP0042411)

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Record Information
Version2.0
Created at2021-06-21 00:04:57 UTC
Updated at2021-06-30 00:17:28 UTC
NP-MRD IDNP0042411
Secondary Accession NumbersNone
Natural Product Identification
Common Name19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+
Provided ByJEOL DatabaseJEOL Logo
Description 19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+ is found in Ilex cornuta. 19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+ was first documented in 2013 (Liao, L., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)


  Mrv1652306212102043D          

122128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
    1.1998    6.3815    3.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    6.6747    2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    6.8739    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    6.7772    3.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    7.2645    0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2424    6.2268   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    5.2502   -0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5135    4.5024    0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    3.2279    0.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6506    3.3944    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    2.0566    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    1.1384    2.2701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2183    1.7743    3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)


  Mrv1652306212102043D          

122128  0  0  0  0            999 V2000
    1.1998    6.3815    3.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    6.6747    2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    6.8739    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    6.7772    3.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    7.2645    0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2424    6.2268   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    5.2502   -0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6506    3.3944    1.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3745    2.0566    1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8218    1.1384    2.2701 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5042    7.3994   -0.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8044    7.9776   -1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    7.8649    0.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9164    9.3022    0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    5.4728    4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    6.2147    3.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    7.2278    4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    8.0616    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    4.5946   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    2.7069   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    3.9266    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.0422    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.5382    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.2557    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    2.8621    3.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    1.5708    4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.4411    3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    0.5315    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.0616    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    0.3381    4.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -1.7408    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.0546    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.4356    4.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -1.4658    4.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462   -2.1416    5.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.5501    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.1731    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    0.0991    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -1.7861    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013   -3.9832    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -4.8114    6.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -7.3153    4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -6.4908    4.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -8.1310    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -7.4654    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -5.9999    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -7.1622   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340   -7.9111    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147   -6.3717   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -3.0068   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402   -3.6711    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -4.3530   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -4.4390   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -5.8288    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -6.1392    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -3.8696    4.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -4.2804    2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -4.0978    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.5065    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.7060    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    2.9873    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    1.6041    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.4011    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    3.6000    3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    3.9870    3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    2.5271    4.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    5.5582   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    4.2734   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    1.8542   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.1763   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.7943   -3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.3364   -4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    2.7817   -3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    2.5008   -5.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    4.5111   -4.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607    5.0907   -4.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    7.7783   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    7.5807   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    7.6075    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 17  1  0  0  0  0
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 22 21  2  0  0  0  0
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 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042411

> <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])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([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])[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/C42H66O14/c1-20-11-16-42(36(49)50)18-17-39(5)21(32(42)41(20,7)51)9-10-24-38(4)14-13-25(37(2,3)23(38)12-15-40(24,39)6)54-35-31(28(46)27(45)30(55-35)33(48)52-8)56-34-29(47)26(44)22(43)19-53-34/h9,20,22-32,34-35,43-47,51H,10-19H2,1-8H3,(H,49,50)/t20-,22+,23+,24-,25+,26+,27+,28+,29-,30+,31-,32-,34+,35-,38+,39-,40-,41-,42+/m1/s1

> <INCHI_KEY>
PIVJDIIXFNPXCC-VLXMPHTKSA-N

> <FORMULA>
C42H66O14

> <MOLECULAR_WEIGHT>
794.976

> <EXACT_MASS>
794.445256805

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.52157818742002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(methoxycarbonyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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>
3.51

> <JCHEM_LOGP>
2.899384159333335

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.08710810809743

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643417361852747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036274620861456

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
198.80370000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
    1.1998    6.3815    3.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    6.6747    2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    6.8739    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    6.7772    3.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    7.2645    0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2424    6.2268   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    5.2502   -0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5135    4.5024    0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    3.2279    0.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6506    3.3944    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    2.0566    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    1.1384    2.2701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2183    1.7743    3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    1.0141    2.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3291    0.0163    3.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.3894    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -1.4846    2.9129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2189   -1.3776    4.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.3182    2.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9784   -0.3806    2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -1.7630    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9211    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -4.2475    2.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9377   -5.2298    3.3880 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0397   -4.6799    4.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -3.8886    5.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -5.2286    5.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -6.5951    3.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -7.1949    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -6.2284    1.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3642   -6.9538    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -4.8971    1.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0364   -3.9291    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -5.2246    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -5.4097    2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -4.0977    3.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -2.9004    2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8829   -3.0509    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    2.3675    1.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.200   6.381   3.829  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.915   6.675   2.461  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.412   6.874   2.196  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.305   6.777   3.029  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.591   7.264   0.722  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.242   6.227  -0.203  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.262   5.250  -0.433  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.514   4.502   0.756  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.858   3.228   0.815  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.651   3.394   1.006  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.375   2.057   1.141  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.822   1.138   2.270  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.218   1.774   3.627  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.734   1.014   2.080  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.329   0.016   3.095  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.760  -1.389   2.887  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.794  -1.485   2.913  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.219  -1.378   4.414  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.434  -0.318   2.072  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.978  -0.381   2.125  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.558  -1.763   2.212  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.866  -2.921   2.271  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.653  -4.247   2.409  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.938  -5.230   3.388  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.040  -4.680   4.820  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.865  -3.889   5.249  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.153  -5.229   5.676  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.656  -6.595   3.469  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.023  -7.195   2.124  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.897  -6.228   1.317  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.364  -6.954   0.045  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.134  -4.897   1.045  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.036  -3.929   0.251  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.021  -5.225   0.211  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.465  -5.410   2.969  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.684  -4.098   3.041  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.318  -2.900   2.274  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.883  -3.051   0.783  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.524   2.368   1.939  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.982   2.071   1.483  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.651   3.157   3.257  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.595   5.876  -0.916  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.910   5.534  -2.281  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.627   4.302  -2.412  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.731   3.208  -2.208  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.376   1.938  -2.346  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.868   1.767  -3.781  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.763   1.817  -4.699  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.836   2.897  -4.131  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.186   2.839  -5.523  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.226   4.271  -3.835  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.249   5.271  -3.986  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.504   7.399  -0.890  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.804   7.978  -1.115  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.981   7.865   0.463  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.916   9.302   0.454  0.00  0.00           O+0
HETATM   57  H   UNK     0       0.682   5.473   4.148  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.276   6.215   3.922  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.923   7.228   4.465  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.147   8.062   0.556  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.873   4.595  -1.219  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.025   2.707  -0.137  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.077   3.927   0.147  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.855   4.042   1.862  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.301   1.538   0.175  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.441   2.256   1.302  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.303   2.862   3.573  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.501   1.571   4.423  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.194   1.441   3.985  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.865   0.532   1.097  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.414  -0.062   2.969  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.175   0.338   4.128  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.162  -1.741   1.935  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.192  -2.055   3.645  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.913  -0.436   4.865  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.297  -1.466   4.564  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.746  -2.142   5.036  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.183  -0.550   1.027  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.374   0.173   2.979  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.390   0.099   1.229  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.647  -1.786   2.255  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.601  -3.983   2.907  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.372  -4.811   6.536  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.040  -7.315   4.024  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.581  -6.491   4.055  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.568  -8.131   2.301  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.118  -7.465   1.568  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.794  -6.000   1.909  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.531  -7.162  -0.634  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.834  -7.911   0.298  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.115  -6.372  -0.497  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.508  -3.007  -0.010  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.940  -3.671   0.812  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.332  -4.353  -0.714  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.810  -4.439  -0.321  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.390  -5.829   1.961  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.966  -6.139   3.620  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.543  -3.870   4.097  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.333  -4.280   2.665  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.882  -4.098   0.468  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.540  -2.506   0.096  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.133  -2.706   0.590  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.511   2.987   1.199  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.572   1.604   2.278  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.996   1.401   0.617  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.709   3.600   3.577  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.361   3.987   3.154  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.023   2.527   4.071  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.431   5.558  -0.278  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.438   4.273  -1.673  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.193   1.854  -1.621  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.625   1.176  -2.113  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.351   0.794  -3.920  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.051   2.336  -4.274  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.770   2.782  -3.569  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.390   2.501  -5.984  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.451   4.511  -4.573  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.661   5.091  -4.855  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.870   7.778  -1.702  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.125   7.581  -1.950  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.704   7.607   1.245  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.779   9.589   0.090  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    3    1                                                       
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5   55    6    3   60                                             
CONECT    6    5    7                                                       
CONECT    7    6   42    8   61                                             
CONECT    8    9    7                                                       
CONECT    9    8   39   10   62                                             
CONECT   10   11    9   63   64                                             
CONECT   11   10   12   65   66                                             
CONECT   12   11   14   19   13                                             
CONECT   13   12   67   68   69                                             
CONECT   14   39   12   15   70                                             
CONECT   15   14   16   71   72                                             
CONECT   16   15   17   73   74                                             
CONECT   17   18   16   19   37                                             
CONECT   18   17   75   76   77                                             
CONECT   19   12   17   20   78                                             
CONECT   20   21   19   79   80                                             
CONECT   21   22   20   81                                                  
CONECT   22   37   23   21                                                  
CONECT   23   22   24   32   82                                             
CONECT   24   35   23   28   25                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   83                                                       
CONECT   28   24   29   84   85                                             
CONECT   29   28   30   86   87                                             
CONECT   30   29   32   31   88                                             
CONECT   31   30   89   90   91                                             
CONECT   32   23   30   34   33                                             
CONECT   33   32   92   93   94                                             
CONECT   34   32   95                                                       
CONECT   35   36   24   96   97                                             
CONECT   36   37   35   98   99                                             
CONECT   37   22   36   38   17                                             
CONECT   38   37  100  101  102                                             
CONECT   39    9   14   40   41                                             
CONECT   40   39  103  104  105                                             
CONECT   41   39  106  107  108                                             
CONECT   42   53   43    7  109                                             
CONECT   43   42   44                                                       
CONECT   44   51   45   43  110                                             
CONECT   45   46   44                                                       
CONECT   46   47   45  111  112                                             
CONECT   47   49   46   48  113                                             
CONECT   48   47  114                                                       
CONECT   49   51   47   50  115                                             
CONECT   50   49  116                                                       
CONECT   51   44   49   52  117                                             
CONECT   52   51  118                                                       
CONECT   53   42   55   54  119                                             
CONECT   54   53  120                                                       
CONECT   55   53    5   56  121                                             
CONECT   56   55  122                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   44                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  256    0
END
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3D PDB for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)

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SMILES for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)
[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])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([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])[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]
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INCHI for NP0042411 (19alpha-hydroxyurs-12-en-28-oic acid 3beta-O-alpha-L-arabinopyranosyl-(1-+)
InChI=1S/C42H66O14/c1-20-11-16-42(36(49)50)18-17-39(5)21(32(42)41(20,7)51)9-10-24-38(4)14-13-25(37(2,3)23(38)12-15-40(24,39)6)54-35-31(28(46)27(45)30(55-35)33(48)52-8)56-34-29(47)26(44)22(43)19-53-34/h9,20,22-32,34-35,43-47,51H,10-19H2,1-8H3,(H,49,50)/t20-,22+,23+,24-,25+,26+,27+,28+,29-,30+,31-,32-,34+,35-,38+,39-,40-,41-,42+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H66O14
Average Mass794.9760 Da
Monoisotopic Mass794.44526 Da
IUPAC Name(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(methoxycarbonyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(methoxycarbonyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot 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])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([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])[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/C42H66O14/c1-20-11-16-42(36(49)50)18-17-39(5)21(32(42)41(20,7)51)9-10-24-38(4)14-13-25(37(2,3)23(38)12-15-40(24,39)6)54-35-31(28(46)27(45)30(55-35)33(48)52-8)56-34-29(47)26(44)22(43)19-53-34/h9,20,22-32,34-35,43-47,51H,10-19H2,1-8H3,(H,49,50)/t20-,22+,23+,24-,25+,26+,27+,28+,29-,30+,31-,32-,34+,35-,38+,39-,40-,41-,42+/m1/s1
InChI KeyPIVJDIIXFNPXCC-VLXMPHTKSA-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
Ilex cornutaJEOL database
    • Liao, L., et al, Phytochem. Lett. 6, 429 (2013)
Chemical Taxonomy
ClassificationNot classified
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
logP3.51ALOGPS
logP2.9ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area221.9 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity198.8 m³·mol⁻¹ChemAxon
Polarizability85.52 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Liao, L., et al. (2013). Liao, L., et al, Phytochem. Lett. 6, 429 (2013). Phytochem..