NP-MRD: Showing NP-Card for taccalonolide AN (NP0043567)

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Record Information

Version

1.0

Created at

2021-06-21 00:56:20 UTC

Updated at

2021-06-30 00:19:19 UTC

NP-MRD ID

NP0043567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

taccalonolide AN

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2408405 belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. taccalonolide AN is found in Tacca chantrieri. It was first documented in 2013 (Li, J., et al.). Based on a literature review very few articles have been published on CHEMBL2408405.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102563D          

 80 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.9514    2.6890    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    4.9067    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    5.2020    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    6.3745   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    5.0623   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    2.9843   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    2.7631   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    3.2771    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    3.1756   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    4.5549   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
  8 48  1  1
 39 37  1  0
 30 31  2  0
 39 32  1  0
  4  2  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
 26  9  1  0
  8  9  1  0
 26  5  1  0
  5  6  1  0
  9 10  1  0
 10 12  1  0
 13 26  1  0
 13 12  1  0
 36 34  1  0
 36 35  1  0
 34 35  1  0
 36 37  1  0
 13 14  1  0
 12 24  1  0
 17 16  2  0
 16 14  1  0
 37 38  1  0
 13 53  1  1
 34 33  1  0
 14 15  1  0
  5  4  1  0
 12 52  1  6
 17 24  1  0
 39  7  1  0
 26 27  1  6
 32 30  1  0
 39 40  1  6
 30 28  1  0
 24 21  1  0
 21 19  1  0
 19 18  1  0
 18 17  1  0
 28 29  1  0
 19 20  2  0
 28  8  1  0
 21 22  1  0
  9 49  1  6
 21 23  1  1
  7  8  1  0
 24 25  1  1
  7 47  1  1
 10 11  1  0
 36 75  1  6
 34 74  1  6
 33 72  1  0
 33 73  1  0
 37 76  1  6
 32 71  1  6
 28 69  1  1
  5 44  1  6
  6 45  1  0
  6 46  1  0
 38 77  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 29 70  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 10 50  1  1
 16 58  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 15 57  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 11 51  1  0
M  END


  Mrv1652306212102563D          

 80 86  0  0  0  0            999 V2000
   -3.1230   -2.4708   -3.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.8259   -3.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -1.5509   -4.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.6033   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.9523   -1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1903    0.5743   -1.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9065    1.1549   -0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2339    0.6946    0.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0672   -0.8432    0.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5451   -1.5594    1.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4072   -1.7506    2.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.8880    1.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7574   -2.8768   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6917   -3.8917   -0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3905   -4.0219   -2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -5.2437   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -5.3730    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -6.5844    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -6.2289    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -7.0529    3.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -4.6923    2.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7579   -4.3832    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -4.1844    3.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -4.2472    2.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8101   -4.3478    3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -1.3590   -0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2143   -0.8021   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    1.1695    1.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4087    0.8757    3.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    2.6701    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    3.3965    2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    3.1726    0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1988    4.6907    0.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6137    5.2935   -0.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7230    4.6691   -1.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.5312   -1.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9297    3.1131   -2.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0470    2.2328   -2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.7265   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    3.4696   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -1.8109   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -3.4330   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -2.6435   -4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -1.2509   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.7969   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.0678   -2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.7005   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    1.1404    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.2354    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.9829    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.8574    3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -2.7634    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -3.2333   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.5988   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -3.1178   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -4.8484   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -4.2079   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -6.1401   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -4.8200    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -3.3077    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -4.7915    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -3.2069    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -5.2861    3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -3.5274    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -4.2992    2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -1.0364    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.2861   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -1.2153   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    0.6687    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    1.6805    3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    2.6890    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    4.9067    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    5.2020    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    6.3745   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    5.0623   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    2.9843   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    2.7631   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    3.2771    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    3.1756   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    4.5549   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
  8 48  1  1  0  0  0
 39 37  1  0  0  0  0
 30 31  2  0  0  0  0
 39 32  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  1  0  0  0  0
  2  3  2  0  0  0  0
 26  9  1  0  0  0  0
  8  9  1  0  0  0  0
 26  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 13 26  1  0  0  0  0
 13 12  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 13 14  1  0  0  0  0
 12 24  1  0  0  0  0
 17 16  2  0  0  0  0
 16 14  1  0  0  0  0
 37 38  1  0  0  0  0
 13 53  1  1  0  0  0
 34 33  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  0  0  0  0
 12 52  1  6  0  0  0
 17 24  1  0  0  0  0
 39  7  1  0  0  0  0
 26 27  1  6  0  0  0
 32 30  1  0  0  0  0
 39 40  1  6  0  0  0
 30 28  1  0  0  0  0
 24 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 28 29  1  0  0  0  0
 19 20  2  0  0  0  0
 28  8  1  0  0  0  0
 21 22  1  0  0  0  0
  9 49  1  6  0  0  0
 21 23  1  1  0  0  0
  7  8  1  0  0  0  0
 24 25  1  1  0  0  0
  7 47  1  1  0  0  0
 10 11  1  0  0  0  0
 36 75  1  6  0  0  0
 34 74  1  6  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 37 76  1  6  0  0  0
 32 71  1  6  0  0  0
 28 69  1  1  0  0  0
  5 44  1  6  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
 38 77  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 29 70  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
 10 50  1  1  0  0  0
 16 58  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 11 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2([H])[C@]([H])([C@@]([H])(C([H])=C3OC(=O)[C@](O[H])(C([H])([H])[H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]1([H])[C@]1([H])[C@@]([H])(O[H])C(=O)[C@@]3([H])C([H])([H])[C@]4([H])O[C@]4([H])[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-10-7-16-29(5,30(6,37)26(36)40-16)20-18(10)28(4)15(38-11(2)31)9-12-17(19(28)23(20)34)22(33)21(32)13-8-14-24(39-14)25(35)27(12,13)3/h7,10,12-15,17-20,22-25,33-35,37H,8-9H2,1-6H3/t10-,12+,13-,14+,15+,17-,18+,19-,20+,22-,23-,24+,25+,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
LOEZWMNSGZLOSK-HGMIYKCISA-N

> <FORMULA>
C30H40O10

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.262147488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.77869577311013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5S,7S,9R,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-3,10,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-14-yl acetate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.31761502866666685

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.033455921576167

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97908608888528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9692369540310555

> <JCHEM_POLAR_SURFACE_AREA>
163.12

> <JCHEM_REFRACTIVITY>
138.3435

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5S,7S,9R,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-3,10,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
   -3.1230   -2.4708   -3.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.8259   -3.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -1.5509   -4.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.6033   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.9523   -1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1903    0.5743   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    1.1549   -0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2339    0.6946    0.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0672   -0.8432    0.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5451   -1.5594    1.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4072   -1.7506    2.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.8880    1.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7574   -2.8768   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6917   -3.8917   -0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3905   -4.0219   -2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -5.2437   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -5.3730    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -6.5844    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -6.2289    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7693   -1.3590   -0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1988    4.6907    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    5.2935   -0.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7230    4.6691   -1.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9297    3.1131   -2.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0470    2.2328   -2.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.7265   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    3.4696   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -1.8109   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -3.4330   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -2.6435   -4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -1.2509   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.7969   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7633    1.1404    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.2354    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.9829    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.8574    3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -2.7634    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -3.2333   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.5988   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -3.1178   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -4.8484   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -4.2079   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -6.1401   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -4.8200    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -3.3077    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -4.7915    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -3.2069    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -5.2861    3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -3.5274    3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -4.2992    2.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -1.0364    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.2861   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -1.2153   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    0.6687    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    1.6805    3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    2.6890    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    4.9067    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    5.2020    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    6.3745   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    5.0623   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    2.9843   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    2.7631   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    3.2771    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    3.1756   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    4.5549   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
  8 48  1  1
 39 37  1  0
 30 31  2  0
 39 32  1  0
  4  2  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
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 26  5  1  0
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 34 33  1  0
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 12 52  1  6
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 39  7  1  0
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 24 21  1  0
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  7  8  1  0
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  5 44  1  6
  6 45  1  0
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 38 77  1  0
 27 66  1  0
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 27 68  1  0
 40 78  1  0
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 29 70  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
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 14 54  1  6
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 22 59  1  0
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 25 64  1  0
 25 65  1  0
 11 51  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      -3.123  -2.471  -3.006  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.777  -1.826  -3.130  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.234  -1.551  -4.190  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.256  -1.603  -1.892  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.030  -0.952  -1.846  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.190   0.574  -1.900  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.907   1.155  -0.651  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.234   0.695   0.687  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.067  -0.843   0.665  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.545  -1.559   1.884  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.407  -1.751   2.913  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.081  -2.888   1.318  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.757  -2.877  -0.202  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.692  -3.892  -0.905  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.391  -4.022  -2.397  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.517  -5.244  -0.225  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.089  -5.373   1.043  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.604  -6.584   1.515  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.393  -6.229   2.405  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.042  -7.053   3.037  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.586  -4.692   2.438  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.758  -4.383   1.502  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.928  -4.184   3.722  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.821  -4.247   2.007  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.810  -4.348   3.204  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.769  -1.359  -0.548  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.214  -0.802  -0.593  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.079   1.169   1.880  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.409   0.876   3.109  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.330   2.670   1.794  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.077   3.397   2.757  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.965   3.173   0.512  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.199   4.691   0.589  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.614   5.293  -0.711  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.723   4.669  -1.357  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.432   4.531  -1.995  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.930   3.113  -2.012  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.047   2.233  -2.164  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.123   2.727  -0.727  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.238   3.470  -0.762  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.801  -1.811  -2.458  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.027  -3.433  -2.497  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.536  -2.644  -4.004  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.628  -1.251  -2.713  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.791   0.797  -2.789  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.773   1.068  -2.052  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.909   0.701  -0.644  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.763   1.140   0.777  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.093  -1.235   0.578  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.380  -0.983   2.301  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.521  -0.857   3.314  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.176  -2.763   1.362  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.270  -3.233  -0.346  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.743  -3.599  -0.795  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.683  -3.118  -2.936  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.956  -4.848  -2.843  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.327  -4.208  -2.580  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.643  -6.140  -0.829  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.636  -4.820   0.505  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.924  -3.308   1.401  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.688  -4.792   1.917  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.855  -3.207   3.649  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.705  -5.286   3.761  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.654  -3.527   3.913  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.852  -4.299   2.865  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.796  -1.036   0.302  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.244   0.286  -0.691  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.758  -1.215  -1.450  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.054   0.669   1.908  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.503   1.681   3.667  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.951   2.689   0.464  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.964   4.907   1.345  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.290   5.202   0.929  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.571   6.375  -0.719  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.281   5.062  -2.925  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.302   2.984  -2.901  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.850   2.763  -1.994  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.836   3.277   0.134  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.836   3.176  -1.630  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.117   4.555  -0.835  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   26    6    4   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    6   39    8   47                                             
CONECT    8   48    9   28    7                                             
CONECT    9   26    8   10   49                                             
CONECT   10    9   12   11   50                                             
CONECT   11   10   51                                                       
CONECT   12   10   13   24   52                                             
CONECT   13   26   12   14   53                                             
CONECT   14   13   16   15   54                                             
CONECT   15   14   55   56   57                                             
CONECT   16   17   14   58                                                  
CONECT   17   16   24   18                                                  
CONECT   18   19   17                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   24   19   22   23                                             
CONECT   22   21   59   60   61                                             
CONECT   23   21   62                                                       
CONECT   24   12   17   21   25                                             
CONECT   25   24   63   64   65                                             
CONECT   26    9    5   13   27                                             
CONECT   27   26   66   67   68                                             
CONECT   28   30   29    8   69                                             
CONECT   29   28   70                                                       
CONECT   30   31   32   28                                                  
CONECT   31   30                                                            
CONECT   32   33   39   30   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   36   35   33   74                                             
CONECT   35   36   34                                                       
CONECT   36   34   35   37   75                                             
CONECT   37   39   36   38   76                                             
CONECT   38   37   77                                                       
CONECT   39   37   32    7   40                                             
CONECT   40   39   78   79   80                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

RDKit          3D

80 86  0  0  0  0  0  0  0  0999 V2000
   -3.1230   -2.4708   -3.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -1.8259   -3.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -1.5509   -4.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.6033   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.9523   -1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9065    1.1549   -0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4072   -1.7506    2.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.8880    1.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7574   -2.8768   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6917   -3.8917   -0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3905   -4.0219   -2.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0417   -7.0529    3.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7579   -4.3832    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0795    1.1695    1.8804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4087    0.8757    3.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    2.6701    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    3.3965    2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    3.1726    0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1988    4.6907    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    5.2935   -0.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2382    3.4696   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7431   -3.5988   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9555   -4.8484   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -4.2079   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -6.1401   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9236   -3.3077    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -4.7915    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1167    4.5549   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₀

Average Mass

560.6400 Da

Monoisotopic Mass

560.26215 Da

IUPAC Name

(1S,2R,3R,5S,7S,9R,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-3,10,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{7,9}.0^{16,24}.0^{19,23}]pentacos-18-en-14-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]2([H])[C@]([H])([C@@]([H])(C([H])=C3OC(=O)[C@](O[H])(C([H])([H])[H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]1([H])[C@]1([H])[C@@]([H])(O[H])C(=O)[C@@]3([H])C([H])([H])[C@]4([H])O[C@]4([H])[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O10/c1-10-7-16-29(5,30(6,37)26(36)40-16)20-18(10)28(4)15(38-11(2)31)9-12-17(19(28)23(20)34)22(33)21(32)13-8-14-24(39-14)25(35)27(12,13)3/h7,10,12-15,17-20,22-25,33-35,37H,8-9H2,1-6H3/t10-,12+,13-,14+,15+,17-,18+,19-,20+,22-,23-,24+,25+,27-,28-,29+,30-/m1/s1

InChI Key

LOEZWMNSGZLOSK-HGMIYKCISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Tacca chantrieri	JEOL database	Li, J., et al, J. Nat. Prod. 76, 1369 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Steroid ester
15-hydroxysteroid
Hydroxysteroid
1-hydroxysteroid
Oxosteroid
6-oxosteroid
7-hydroxysteroid
Oxepane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Enol ester
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Oxirane
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.82	ALOGPS
logP	-0.32	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.34 m³·mol⁻¹	ChemAxon
Polarizability	57.78 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30821352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71747150

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2013). Li, J., et al, J. Nat. Prod. 76, 1369 (2013). J. Nat. Prod..

Showing NP-Card for taccalonolide AN (NP0043567)

MOL for NP0043567 (taccalonolide AN)

3D MOL for NP0043567 (taccalonolide AN)

3D SDF for NP0043567 (taccalonolide AN)

3D-SDF for NP0043567 (taccalonolide AN)

PDB for NP0043567 (taccalonolide AN)

3D PDB for NP0043567 (taccalonolide AN)

SMILES for NP0043567 (taccalonolide AN)

INCHI for NP0043567 (taccalonolide AN)

Structure for NP0043567 (taccalonolide AN)

3D Structure for NP0043567 (taccalonolide AN)