NP-MRD: Showing NP-Card for 12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate (NP0043376)

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Record Information

Version

1.0

Created at

2021-06-21 00:48:02 UTC

Updated at

2021-06-30 00:19:01 UTC

NP-MRD ID

NP0043376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate

Provided By

JEOL Database JEOL Logo

Description

12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate is found in Croton tiglium. It was first documented in 2013 (Zhang, X. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

 79 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -4.8010   -4.7489   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -5.7933   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -4.0313   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -6.0100   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -6.9587   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -7.0345    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.2818    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -6.3049    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 18 15  1  0
 25 63  1  6
 11 13  1  0
 11 12  1  6
 13 14  1  0
 30 31  1  1
 25 24  1  0
 26 64  1  1
 24 22  2  0
 27 28  1  1
 22 20  1  0
 27 29  1  0
 20 19  1  0
 15 16  1  0
 25 11  1  0
 16 17  1  0
 22 23  1  0
  9 10  1  0
 19 18  1  0
  7  5  1  0
 20 21  2  0
  5  3  1  0
 11  9  1  0
  3  4  1  0
 13 51  1  6
  5  6  2  0
 30  8  1  0
  3  2  2  0
 13 26  1  0
 31 32  1  0
 26 30  1  0
 32 34  1  0
 34 36  1  0
 27 26  1  0
 32 33  2  0
 30 27  1  0
  2  1  1  0
  8  9  1  0
 19 58  1  6
 19 25  1  0
 37 36  1  0
 14 15  2  0
 34 35  1  0
 14 52  1  0
 18 56  1  0
 18 57  1  0
  9 46  1  1
 24 62  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
  8 45  1  6
 12 50  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  2 41  1  0
 34 71  1  6
  1 38  1  0
  1 39  1  0
  1 40  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 36 75  1  0
 36 76  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END


  Mrv1652306212102483D          

 79 82  0  0  0  0            999 V2000
    2.2355   -0.7450   -6.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.9212   -5.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.6715   -5.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -2.5021   -6.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.7458   -4.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.4319   -4.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.9662   -3.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.9960   -2.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8639    0.3984   -1.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    1.3647   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.3771    0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.1027    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.5538    0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0358   -0.6881    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.1533    3.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.4859    4.6920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2618    0.5185    5.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.8066    2.9934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5733    2.0193    2.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3951    2.7498    2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.0259    3.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    3.0899    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    3.8585    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    2.5728    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.8291    0.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0854   -1.9435    0.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9643   -2.4082   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4401   -3.8407   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -1.5094   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -2.1648   -1.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2102   -3.3963   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -3.5268   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -2.7004   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -4.8269   -1.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5949   -4.8566   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -6.0448   -0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4027   -6.1659    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.0499   -6.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.3112   -7.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -1.3214   -7.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -0.3561   -4.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -2.4362   -7.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -2.1810   -7.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -3.5585   -6.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.1476   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.7738   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.1741   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.2630   -3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    2.4092   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -1.0801    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.1049    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.3365    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -0.5733    5.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.4416    4.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.3947    4.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    1.1864    3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    0.2692    2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    2.7202    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    3.3320    2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    4.8454    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    4.0045    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    2.6895   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    2.4099    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -2.6791    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -4.4835   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -3.8782   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -4.2653   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -1.8728   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -1.5176   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -0.4705   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -4.8392   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -4.7489   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -5.7933   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -4.0313   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -6.0100   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -6.9587   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -7.0345    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.2818    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -6.3049    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 18 15  1  0  0  0  0
 25 63  1  6  0  0  0
 11 13  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  1  0  0  0  0
 30 31  1  1  0  0  0
 25 24  1  0  0  0  0
 26 64  1  1  0  0  0
 24 22  2  0  0  0  0
 27 28  1  1  0  0  0
 22 20  1  0  0  0  0
 27 29  1  0  0  0  0
 20 19  1  0  0  0  0
 15 16  1  0  0  0  0
 25 11  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 19 18  1  0  0  0  0
  7  5  1  0  0  0  0
 20 21  2  0  0  0  0
  5  3  1  0  0  0  0
 11  9  1  0  0  0  0
  3  4  1  0  0  0  0
 13 51  1  6  0  0  0
  5  6  2  0  0  0  0
 30  8  1  0  0  0  0
  3  2  2  0  0  0  0
 13 26  1  0  0  0  0
 31 32  1  0  0  0  0
 26 30  1  0  0  0  0
 32 34  1  0  0  0  0
 34 36  1  0  0  0  0
 27 26  1  0  0  0  0
 32 33  2  0  0  0  0
 30 27  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 19 58  1  6  0  0  0
 19 25  1  0  0  0  0
 37 36  1  0  0  0  0
 14 15  2  0  0  0  0
 34 35  1  0  0  0  0
 14 52  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
  9 46  1  1  0  0  0
 24 62  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
  8 45  1  6  0  0  0
 12 50  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  2 41  1  0  0  0  0
 34 71  1  6  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])([C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2([H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-9-15(3)26(33)36-25-18(6)29(35)21-11-17(5)23(32)20(21)12-19(14-31)13-22(29)24-28(7,8)30(24,25)37-27(34)16(4)10-2/h9,11,13,16,18,20-22,24-25,31,35H,10,12,14H2,1-8H3/b15-9+/t16-,18-,20-,21-,22+,24-,25-,29+,30-/m1/s1

> <INCHI_KEY>
ATUHCRPOJACLPO-BULDGWGWSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.659

> <EXACT_MASS>
514.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04792197099579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-{[(2R)-2-methylbutanoyl]oxy}-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.423046546999998

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.958277841421033

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918180513740062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9419517744501866

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
141.10590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-{[(2R)-2-methylbutanoyl]oxy}-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    2.2355   -0.7450   -6.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.9212   -5.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.6715   -5.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -2.5021   -6.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.7458   -4.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.4319   -4.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.9662   -3.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.9960   -2.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8639    0.3984   -1.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    1.3647   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.3771    0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.1027    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.5538    0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0358   -0.6881    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.1533    3.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.4859    4.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.5185    5.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.8066    2.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    2.0193    2.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3951    2.7498    2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    3.0259    3.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    3.0899    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    3.8585    2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    2.5728    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.8291    0.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0854   -1.9435    0.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9643   -2.4082   -0.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6182    1.2630   -3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    2.4092   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -1.0801    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.1049    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.3365    2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4699   -2.6791    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -4.4835   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -3.8782   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -4.2653   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -1.8728   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -1.5176   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -0.4705   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -4.8392   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -4.7489   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443   -5.7933   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -4.0313   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -6.0100   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -6.9587   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -7.0345    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.2818    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -6.3049    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
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 35 74  1  0
M  END

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       2.236  -0.745  -6.729  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.264  -0.921  -5.605  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.142  -1.672  -5.588  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.374  -2.502  -6.728  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.728  -1.746  -4.367  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.739  -2.432  -4.314  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.249  -0.966  -3.365  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.985  -0.996  -2.122  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.864   0.398  -1.460  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.775   1.365  -2.249  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.152   0.377   0.089  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.492  -0.103   0.267  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.078  -0.554   0.767  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.036  -0.688   2.278  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.806  -0.153   3.241  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.545  -0.486   4.692  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.262   0.519   5.286  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.938   0.807   2.993  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.573   2.019   2.148  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.395   2.750   2.748  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.272   3.026   3.934  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.613   3.090   1.731  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.838   3.858   2.034  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.168   2.573   0.581  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.144   1.829   0.677  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.085  -1.944   0.148  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.964  -2.408  -0.860  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.440  -3.841  -0.709  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.070  -1.509  -1.353  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.493  -2.165  -1.289  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.210  -3.396  -1.582  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.477  -3.527  -1.091  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.017  -2.700  -0.365  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.097  -4.827  -1.570  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.595  -4.857  -1.268  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.354  -6.045  -0.999  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.403  -6.166   0.519  0.00  0.00           C+0
HETATM   38  H   UNK     0       3.234  -1.050  -6.400  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.280   0.311  -7.013  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.991  -1.321  -7.622  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.543  -0.356  -4.717  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.239  -2.436  -7.629  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.384  -2.181  -7.006  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.413  -3.559  -6.441  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.051  -1.148  -2.337  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.152   0.774  -1.621  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.834   1.174  -2.046  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.618   1.263  -3.328  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.558   2.409  -2.007  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.531  -1.080   0.185  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.897  -0.105   0.537  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.778  -1.337   2.613  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.481  -0.573   5.253  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.021  -1.442   4.799  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.041   1.395   4.972  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.291   1.186   3.963  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.801   0.269   2.588  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.420   2.720   2.172  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.448   3.332   2.775  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.584   4.845   2.433  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.449   4.005   1.138  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.700   2.689  -0.355  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.883   2.410   0.109  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.470  -2.679   0.853  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.693  -4.484  -0.231  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.344  -3.878  -0.091  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.675  -4.265  -1.691  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.445  -1.873  -2.316  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.904  -1.518  -0.642  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.779  -0.471  -1.493  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.993  -4.839  -2.663  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.801  -4.749  -0.198  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.044  -5.793  -1.613  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.104  -4.031  -1.778  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.303  -6.010  -1.308  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.774  -6.959  -1.437  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.819  -7.035   0.841  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.980  -5.282   1.005  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.426  -6.305   0.879  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   41                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   42   43   44                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   30    9   45                                             
CONECT    9   10   11    8   46                                             
CONECT   10    9   47   48   49                                             
CONECT   11   13   12   25    9                                             
CONECT   12   11   50                                                       
CONECT   13   11   14   51   26                                             
CONECT   14   13   15   52                                                  
CONECT   15   18   16   14                                                  
CONECT   16   15   17   53   54                                             
CONECT   17   16   55                                                       
CONECT   18   15   19   56   57                                             
CONECT   19   20   18   58   25                                             
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   24   20   23                                                  
CONECT   23   22   59   60   61                                             
CONECT   24   25   22   62                                                  
CONECT   25   63   24   11   19                                             
CONECT   26   64   13   30   27                                             
CONECT   27   28   29   26   30                                             
CONECT   28   27   65   66   67                                             
CONECT   29   27   68   69   70                                             
CONECT   30   31    8   26   27                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   36   35   71                                             
CONECT   35   34   72   73   74                                             
CONECT   36   34   37   75   76                                             
CONECT   37   36   77   78   79                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    2.2355   -0.7450   -6.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -0.9212   -5.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.6715   -5.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -2.5021   -6.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -1.7458   -4.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.4319   -4.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -0.9662   -3.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.9960   -2.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8639    0.3984   -1.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7751    1.3647   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.3771    0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4918   -0.1027    0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.5538    0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₇

Average Mass

514.6590 Da

Monoisotopic Mass

514.29305 Da

IUPAC Name

(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-{[(2R)-2-methylbutanoyl]oxy}-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])([C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2([H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O7/c1-9-15(3)26(33)36-25-18(6)29(35)21-11-17(5)23(32)20(21)12-19(14-31)13-22(29)24-28(7,8)30(24,25)37-27(34)16(4)10-2/h9,11,13,16,18,20-22,24-25,31,35H,10,12,14H2,1-8H3/b15-9+/t16-,18-,20-,21-,22+,24-,25-,29+,30-/m1/s1

InChI Key

ATUHCRPOJACLPO-BULDGWGWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Croton tiglium	JEOL database	Zhang, X. -L., et al, J. Nat. Prod. 76, 858 (2013)

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	3.93	ALOGPS
logP	4.42	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.11 m³·mol⁻¹	ChemAxon
Polarizability	57.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhang, X. -L., et al. (2013). Zhang, X. -L., et al, J. Nat. Prod. 76, 858 (2013). J. Nat. Prod..

Showing NP-Card for 12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate (NP0043376)

MOL for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

3D MOL for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

3D SDF for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

3D-SDF for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

PDB for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

3D PDB for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

SMILES for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

INCHI for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

Structure for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)

3D Structure for NP0043376 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-(2-methyl)butyrate)