NP-MRD: Showing NP-Card for 12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate (NP0043375)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:59 UTC

Updated at

2021-06-30 00:19:01 UTC

NP-MRD ID

NP0043375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2375789 belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. 12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate is found in Croton tiglium. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2375789 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102483D          

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M  END

     RDKit          3D

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   -0.7222   -2.5744   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    0.0529    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -1.4442    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -0.0547    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    3.8301    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    3.8202    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.6884    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    3.7320    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    3.4128    4.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    3.0498    6.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    3.0061    4.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 11 12  1  1
 13 14  1  0
 30 31  1  1
 25 24  1  0
 26 67  1  1
 24 22  2  0
 27 28  1  6
 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 54  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 35  1  0
 27 26  1  0
 32 33  2  0
 30 27  1  0
  2  1  1  0
  8  9  1  0
 19 61  1  6
 19 25  1  0
 40 35  1  0
 14 15  2  0
 35 36  2  0
  8  7  1  0
 36 37  1  0
 18 15  1  0
 37 38  2  0
 25 66  1  6
 38 39  1  0
 39 40  2  0
 14 55  1  0
 18 59  1  0
 18 60  1  0
  9 49  1  6
 24 65  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
  8 48  1  1
 12 53  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  2 44  1  0
 34 74  1  0
 34 75  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 80  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
M  END


  Mrv1652306212102483D          

 80 84  0  0  0  0            999 V2000
   -2.0872   -0.3344   -5.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.1064   -4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.0716   -3.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.4315   -3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.1271   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.1786   -1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.1141   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -0.1828   -0.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8055   -1.4221   -0.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9837   -1.0840   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -1.9115    0.8975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9564   -0.8255    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -2.3306    1.6928 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0852   -2.9462    3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -3.2081    3.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -3.8149    5.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1467   -5.2226    5.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -2.9602    3.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9727   -3.5717    2.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6786   -5.0530    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -5.8310    2.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -5.4637    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -6.8673    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -4.3448    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -3.0776    0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0427   -1.1884    1.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2840   -1.1280    0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5938   -2.1785   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.6100    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -0.1478    0.6586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4413    1.2078    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.8914    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.4192    2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.3006    2.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2609    3.3574    2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.5558    2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    3.5768    2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    3.3963    4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    3.1929    5.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    3.1710    4.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.9409   -5.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.8844   -5.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.5818   -5.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -1.0360   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    2.9782   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    3.0105   -4.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    2.4022   -4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.6936   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.2385   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.3733   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -1.9804   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.6413   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.1650    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -3.1361    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -3.2191    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -3.4001    5.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -3.6128    5.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -5.4292    4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -3.3983    4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.8888    3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -3.4689    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -7.2648    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -6.9544   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -7.4919    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -4.3450   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -2.7071    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.7980    2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -3.0274    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -1.7651   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -2.5744   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    0.0529    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -1.4442    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -0.0547    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    3.8301    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    3.8202    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.6884    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    3.7320    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    3.4128    4.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    3.0498    6.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    3.0061    4.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  1  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 67  1  1  0  0  0
 24 22  2  0  0  0  0
 27 28  1  6  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 54  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 35  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 61  1  6  0  0  0
 19 25  1  0  0  0  0
 40 35  1  0  0  0  0
 14 15  2  0  0  0  0
 35 36  2  0  0  0  0
  8  7  1  0  0  0  0
 36 37  1  0  0  0  0
 18 15  1  0  0  0  0
 37 38  2  0  0  0  0
 25 66  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 14 55  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
  9 49  1  6  0  0  0
 24 65  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
  8 48  1  1  0  0  0
 12 53  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  2 44  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 80  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[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/C33H40O7/c1-7-18(2)30(37)39-29-20(4)32(38)24-13-19(3)27(36)23(24)14-22(17-34)15-25(32)28-31(5,6)33(28,29)40-26(35)16-21-11-9-8-10-12-21/h7-13,15,20,23-25,28-29,34,38H,14,16-17H2,1-6H3/b18-7+/t20-,23-,24-,25+,28-,29-,32+,33-/m1/s1

> <INCHI_KEY>
QQWKSYBTCMDQAG-WJGWMERZSA-N

> <FORMULA>
C33H40O7

> <MOLECULAR_WEIGHT>
548.676

> <EXACT_MASS>
548.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.87670740801966

> <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-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.569295576333332

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.958277841421033

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.91818051352454

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9419518971216805

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
152.02539999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[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

 80 84  0  0  0  0  0  0  0  0999 V2000
   -2.0872   -0.3344   -5.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.1064   -4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.0716   -3.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.4315   -3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.1271   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.1786   -1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.1141   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -0.1828   -0.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8055   -1.4221   -0.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9837   -1.0840   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -1.9115    0.8975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9564   -0.8255    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -2.3306    1.6928 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0852   -2.9462    3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -3.2081    3.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -3.8149    5.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -5.2226    5.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -2.9602    3.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -3.5717    2.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6786   -5.0530    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -5.8310    2.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5424    1.4192    2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.3006    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    3.3574    2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.5558    2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    3.5768    2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    3.3963    4.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    3.1929    5.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    3.1710    4.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.9409   -5.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.8844   -5.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.5818   -5.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -1.0360   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    2.9782   -3.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    3.0105   -4.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    2.4022   -4.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.6936   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.2385   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.3733   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -1.9804   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.6413   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.1650    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -3.1361    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -3.2191    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -3.4001    5.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -3.6128    5.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -5.4292    4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -3.3983    4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -1.8888    3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -3.4689    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -7.2648    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -6.9544   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -7.4919    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -4.3450   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -2.7071    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.7980    2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -3.0274    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -1.7651   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -2.5744   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    0.0529    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -1.4442    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -0.0547    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    3.8301    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    3.8202    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.6884    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    3.7320    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    3.4128    4.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    3.0498    6.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    3.0061    4.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 11 12  1  1
 13 14  1  0
 30 31  1  1
 25 24  1  0
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 15 16  1  0
 25 11  1  0
 16 17  1  0
 22 23  1  0
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 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 35  1  0
 27 26  1  0
 32 33  2  0
 30 27  1  0
  2  1  1  0
  8  9  1  0
 19 61  1  6
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 35 36  2  0
  8  7  1  0
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 18 15  1  0
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  8 48  1  1
 12 53  1  0
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  4 45  1  0
  4 46  1  0
  4 47  1  0
  2 44  1  0
 34 74  1  0
 34 75  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 80  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  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      -2.087  -0.334  -5.264  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.303  -0.106  -4.011  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.960   1.072  -3.449  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.303   2.432  -3.988  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.170   1.127  -2.174  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.128   2.179  -1.624  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.157  -0.114  -1.735  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.879  -0.183  -0.486  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.806  -1.422  -0.531  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.984  -1.084  -1.471  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.254  -1.912   0.898  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.956  -0.826   1.518  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.960  -2.331   1.693  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.085  -2.946   3.074  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.159  -3.208   3.838  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.983  -3.815   5.211  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.147  -5.223   5.149  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.584  -2.960   3.422  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.973  -3.572   2.083  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.679  -5.053   2.069  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.961  -5.831   2.971  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.993  -5.464   0.834  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.640  -6.867   0.535  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.796  -4.345   0.130  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.293  -3.078   0.786  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.043  -1.188   1.751  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.284  -1.128   0.862  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.594  -2.179  -0.174  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.548  -0.610   1.523  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.116  -0.148   0.659  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.441   1.208   1.068  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.477   1.891   1.809  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.542   1.419   2.193  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.015   3.301   2.077  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.261   3.357   2.879  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.493   3.556   2.242  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.676   3.577   2.982  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.638   3.396   4.364  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.418   3.193   5.006  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.234   3.171   4.268  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.970  -0.941  -5.037  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.474  -0.884  -5.985  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.431   0.582  -5.746  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.999  -1.036  -3.531  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.924   2.978  -3.270  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.390   3.010  -4.167  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.850   2.402  -4.932  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.535   0.694  -0.402  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.272  -2.239  -1.030  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.676  -0.373  -1.008  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.544  -1.980  -1.752  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.627  -0.641  -2.408  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.331  -0.165   1.886  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.497  -3.136   1.109  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.113  -3.219   3.494  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.704  -3.400   5.923  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.986  -3.613   5.617  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.891  -5.429   4.548  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.249  -3.398   4.179  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.803  -1.889   3.462  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.061  -3.469   1.963  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.965  -7.265   1.299  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.139  -6.954  -0.435  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.538  -7.492   0.508  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.328  -4.345  -0.847  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.128  -2.707   0.176  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.129  -0.798   2.763  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.103  -3.027   0.296  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.262  -1.765  -0.937  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.722  -2.574  -0.690  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.339   0.053   2.369  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.147  -1.444   1.905  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.153  -0.055   0.798  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.809   3.830   2.618  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.094   3.820   1.118  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.541   3.688   1.163  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.628   3.732   2.481  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.559   3.413   4.940  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.389   3.050   6.083  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.290   3.006   4.785  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   45   46   47                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   30    9    7   48                                             
CONECT    9   10   11    8   49                                             
CONECT   10    9   50   51   52                                             
CONECT   11   13   12   25    9                                             
CONECT   12   11   53                                                       
CONECT   13   11   14   54   26                                             
CONECT   14   13   15   55                                                  
CONECT   15   16   14   18                                                  
CONECT   16   15   17   56   57                                             
CONECT   17   16   58                                                       
CONECT   18   19   15   59   60                                             
CONECT   19   20   18   61   25                                             
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   24   20   23                                                  
CONECT   23   22   62   63   64                                             
CONECT   24   25   22   65                                                  
CONECT   25   24   11   19   66                                             
CONECT   26   67   13   30   27                                             
CONECT   27   28   29   26   30                                             
CONECT   28   27   68   69   70                                             
CONECT   29   27   71   72   73                                             
CONECT   30   31    8   26   27                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   74   75                                             
CONECT   35   34   40   36                                                  
CONECT   36   35   37   76                                                  
CONECT   37   36   38   77                                                  
CONECT   38   37   39   78                                                  
CONECT   39   38   40   79                                                  
CONECT   40   35   39   80                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -2.0872   -0.3344   -5.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -0.1064   -4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.0716   -3.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    2.4315   -3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    1.1271   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    2.1786   -1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.1141   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787   -0.1828   -0.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₇

Average Mass

548.6760 Da

Monoisotopic Mass

548.27740 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[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/C33H40O7/c1-7-18(2)30(37)39-29-20(4)32(38)24-13-19(3)27(36)23(24)14-22(17-34)15-25(32)28-31(5,6)33(28,29)40-26(35)16-21-11-9-8-10-12-21/h7-13,15,20,23-25,28-29,34,38H,14,16-17H2,1-6H3/b18-7+/t20-,23-,24-,25+,28-,29-,32+,33-/m1/s1

InChI Key

QQWKSYBTCMDQAG-WJGWMERZSA-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

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.9	ALOGPS
logP	4.57	ChemAxon
logS	-5.3	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	152.03 m³·mol⁻¹	ChemAxon
Polarizability	59.88 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30811945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73356430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
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-phenylacetate (NP0043375)

MOL for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

3D MOL for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

3D SDF for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

3D-SDF for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

PDB for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

3D PDB for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

SMILES for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

INCHI for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

Structure for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)

3D Structure for NP0043375 (12-O-tiglyl-4-deoxy-4alpha-phorbol-13-phenylacetate)