NP-MRD: Showing NP-Card for 23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid (NP0007925)

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Record Information

Version

1.0

Created at

2020-12-09 05:28:56 UTC

Updated at

2021-07-15 16:58:56 UTC

NP-MRD ID

NP0007925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid

Provided By

NPAtlas

Description

CHEMBL2203591 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid is found in Ganoderma lucidum. It was first documented in 2008 (PMID: 18696320). Based on a literature review very few articles have been published on CHEMBL2203591.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -3.9515   -0.4678   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    1.1051   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    2.9756   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 10 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  1
 32 75  1  0
 32 76  1  0
 37 77  1  0
M  END


  Mrv1652307012119533D          

 77 80  0  0  0  0            999 V2000
    6.2167   -0.1466    2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    0.4549    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.0188    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -1.0886    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1182   -1.9705    1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -0.6013    0.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2499    0.1388   -0.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4473   -0.6608   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.9719   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310    1.7215   -2.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3074    1.3856   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    1.2111   -3.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    1.3248   -0.8754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1750    2.6955   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.8069   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.0023    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -0.0246    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.3310    2.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    0.3216    1.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7542    0.3390   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4557   -0.9961   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.8056    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9343   -1.9157   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.4471    1.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6578   -2.3877    1.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7281   -1.6967    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.3419    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.3078    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1207    0.5626    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823   -0.0953   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    0.1565   -0.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9571    0.4274   -1.6793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6577    1.1823   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    2.1014   -2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    1.5308    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886    1.9398    2.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    2.0516    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112   -0.1448    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -1.0963    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    0.5724    3.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    0.4450   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -1.6994   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -2.8466    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4777    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.1096    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.8940   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.7661   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.4055   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.5765   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.7558    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    2.8208   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.4459   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.9511    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    2.8482    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    3.4311   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.4805    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    1.2772    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.9255   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.6270   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.6115   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.4280   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -2.6755   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -1.6009   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -2.1022    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -0.7556    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -3.3239    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -2.6850    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283    1.3985    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -0.0116    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    1.0751    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675   -0.3997   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -0.6011   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105    0.9889   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.1289    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -0.4678   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    1.1051   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    2.9756   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 20  9  1  0  0  0  0
 31 22  1  0  0  0  0
 20 13  1  0  0  0  0
 33 15  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  6  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  1  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 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
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  1  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 37 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21,31H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,28+,29-,30+/m1/s1

> <INCHI_KEY>
PILMPTUAXYPAME-KKYGLDRZSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.643

> <EXACT_MASS>
512.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35538277251849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.229231674666668

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.882195872387769

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.487508595031141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.880272057208461

> <JCHEM_POLAR_SURFACE_AREA>
125.80999999999997

> <JCHEM_REFRACTIVITY>
139.0347

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    6.2167   -0.1466    2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    0.4549    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.0188    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -1.0886    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1182   -1.9705    1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -0.6013    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1388   -0.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4473   -0.6608   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.9719   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310    1.7215   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    1.3856   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    1.2111   -3.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    1.3248   -0.8754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1750    2.6955   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.8069   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.0023    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -0.0246    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.3310    2.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    0.3216    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.3390   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4557   -0.9961   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.8056    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9343   -1.9157   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.4471    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -2.3877    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -1.6967    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.3419    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.3078    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1207    0.5626    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823   -0.0953   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    0.1565   -0.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9571    0.4274   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    1.1823   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    2.1014   -2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    1.5308    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886    1.9398    2.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    2.0516    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112   -0.1448    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -1.0963    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    0.5724    3.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    0.4450   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -1.6994   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -2.8466    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4777    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.1096    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.8940   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.7661   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.4055   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.5765   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.7558    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    2.8208   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.4459   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.9511    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    2.8482    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    3.4311   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.4805    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    1.2772    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.9255   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.6270   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.6115   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.4280   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -2.6755   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -1.6009   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -2.1022    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -0.7556    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -3.3239    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -2.6850    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283    1.3985    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -0.0116    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    1.0751    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675   -0.3997   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -0.6011   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105    0.9889   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.1289    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -0.4678   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    1.1051   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    2.9756   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
 10 51  1  0
 10 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  1
 32 75  1  0
 32 76  1  0
 37 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.217  -0.147   2.820  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.562   0.455   1.508  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.952  -0.019   0.446  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.973  -1.089   0.524  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.118  -1.970   1.559  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.531  -0.601   0.473  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.250   0.139  -0.813  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.447  -0.661  -2.051  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.030   0.972  -0.713  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.731   1.722  -2.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.307   1.386  -2.238  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.226   1.211  -3.280  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.263   1.325  -0.875  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.175   2.696  -0.237  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.609   0.807  -0.748  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.897  -0.002   0.279  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.970  -0.025   1.375  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.331   2.520  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.489   0.322   1.191  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.754   0.339  -0.275  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.456  -0.996  -0.856  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.139  -0.806   0.240  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.934  -1.916  -0.764  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.511  -1.447   1.535  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.658  -2.388   1.281  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.728  -1.697   0.544  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.774  -2.342   0.296  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.586  -0.308   0.112  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.121   0.563   1.261  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.582  -0.095  -1.027  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.228   0.157  -0.222  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.957   0.427  -1.679  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.658   1.182  -1.705  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.517   2.101  -2.539  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.538   1.531   1.380  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.089   1.940   2.433  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.819   2.052   0.146  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.111  -0.145   3.010  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.707  -1.096   3.027  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.613   0.572   3.600  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.226   0.445  -0.517  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.089  -1.699  -0.424  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.511  -2.847   1.301  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.913  -1.478   0.654  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.400   0.110   1.297  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.110   0.894  -0.835  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.591  -1.766  -1.861  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.395  -0.406  -2.620  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.659  -0.577  -2.811  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.249   1.756   0.048  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.786   2.821  -1.880  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.397   1.446  -2.822  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.173   2.951   0.220  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.635   2.848   0.459  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.061   3.431  -1.060  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.027  -0.481   1.738  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.640   1.277   1.720  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.137  -0.926  -1.790  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.129  -1.627  -0.157  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.331  -1.611  -1.125  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.886  -2.428  -1.019  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.279  -2.676  -0.247  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.403  -1.601  -1.670  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.662  -2.102   1.833  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.818  -0.756   2.329  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.325  -3.324   0.774  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.048  -2.685   2.296  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.728   1.399   0.856  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.753  -0.012   1.947  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.263   1.075   1.785  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.168  -0.400  -2.001  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.545  -0.601  -0.806  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.811   0.989  -1.091  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.005   1.129   0.304  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.951  -0.468  -2.304  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.793   1.105  -2.020  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.157   2.976  -0.038  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   35                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6   42                                             
CONECT    5    4   43                                                       
CONECT    6    4    7   44   45                                             
CONECT    7    6    8    9   46                                             
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   20   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   20                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16   33                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   56   57                                             
CONECT   20   19   21    9   13                                             
CONECT   21   20   58   59   60                                             
CONECT   22   16   23   24   31                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   25   64   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28   68   69   70                                             
CONECT   30   28   71   72   73                                             
CONECT   31   28   32   22   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32   34   15                                                  
CONECT   34   33                                                            
CONECT   35    2   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   77                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   37                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    6.2167   -0.1466    2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    0.4549    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.0188    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -1.0886    0.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1182   -1.9705    1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -0.6013    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1388   -0.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4473   -0.6608   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.9719   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310    1.7215   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    1.3856   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    1.2111   -3.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    1.3248   -0.8754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1750    2.6955   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.8069   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.0023    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -0.0246    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.3310    2.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    0.3216    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.3390   -0.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4557   -0.9961   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.8056    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9343   -1.9157   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.4471    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -2.3877    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -1.6967    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7744   -2.3419    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -0.3078    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1207    0.5626    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5823   -0.0953   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    0.1565   -0.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9571    0.4274   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    1.1823   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    2.1014   -2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5378    1.5308    1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886    1.9398    2.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    2.0516    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112   -0.1448    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -1.0963    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    0.5724    3.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    0.4450   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -1.6994   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -2.8466    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4777    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.1096    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.8940   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.7661   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.4055   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.5765   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.7558    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    2.8208   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.4459   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.9511    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    2.8482    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    3.4311   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.4805    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    1.2772    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.9255   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.6270   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.6115   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.4280   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -2.6755   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -1.6009   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -2.1022    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -0.7556    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -3.3239    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -2.6850    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7283    1.3985    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527   -0.0116    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    1.0751    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1675   -0.3997   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5446   -0.6011   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105    0.9889   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.1289    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -0.4678   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    1.1051   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    2.9756   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
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 17 19  1  0
 19 20  1  0
 20 21  1  6
 16 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 28 29  1  1
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 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  6
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  1
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 10 52  1  0
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 14 55  1  0
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 19 57  1  0
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 29 68  1  0
 29 69  1  0
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 32 75  1  0
 32 76  1  0
 37 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4S,6R)-4-Hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-2-enoate	Generator

Chemical Formula

C₃₀H₄₀O₇

Average Mass

512.6430 Da

Monoisotopic Mass

512.27740 Da

IUPAC Name

(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

Traditional Name

(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)\C=C(/C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21,31H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,28+,29-,30+/m1/s1

InChI Key

PILMPTUAXYPAME-KKYGLDRZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	NPAtlas	18696320

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
Hydroxysteroid
14-alpha-methylsteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
3-oxo-5-alpha-steroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Secondary alcohol
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.79	ALOGPS
logP	4.23	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.81 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.03 m³·mol⁻¹	ChemAxon
Polarizability	56.36 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	No	ChemAxon

External Links

NPAtlas ID

NPA013018

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056434

Chemspider ID

28645900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25000689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guan SH, Xia JM, Yang M, Wang XM, Liu X, Guo DA: Cytotoxic lanostanoid triterpenes from Ganoderma lucidum. J Asian Nat Prod Res. 2008 Jul-Aug;10(7-8):705-10. doi: 10.1080/10286020802016297. [PubMed:18696320 ]

Showing NP-Card for 23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid (NP0007925)

MOL for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

3D MOL for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

3D SDF for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

3D-SDF for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

PDB for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

3D PDB for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

SMILES for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

INCHI for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

Structure for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)

3D Structure for NP0007925 (23S-hydroxy-3,7,11,15-tetraoxo-lanost-8,24E-diene-26-oicacid)