NP-MRD: Showing NP-Card for Zoanthusterone (NP0024639)

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Record Information

Version

2.0

Created at

2021-06-19 16:57:52 UTC

Updated at

2021-06-29 23:49:06 UTC

NP-MRD ID

NP0024639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zoanthusterone

Provided By

JEOL Database JEOL Logo

Description

Zoanthusterone is found in Zoanthus sp. Zoanthusterone was first documented in 2002 (PMID: 12193031). Based on a literature review very few articles have been published on Zoanthusterone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118573D          

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M  END

     RDKit          3D

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   -1.2903   -0.5805   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
 18 17  1  0
 17 16  2  0
  5  4  1  0
 14 13  1  0
 22 21  1  0
 21 20  1  0
 28 26  1  0
 13 12  1  0
 26 24  1  0
 12 11  1  0
 24 22  1  0
 30 16  1  0
 28 29  1  6
  8  6  1  0
 33 11  1  0
  4  2  1  0
  2  1  1  0
 33 34  1  6
 30 31  1  0
 22 23  1  0
 16 14  1  0
 24 25  1  0
 32 33  1  0
 20 59  1  6
 11  8  1  0
 32 31  1  0
  2  3  1  0
 28 20  1  0
  8 10  1  6
 33 14  1  0
  6  7  1  0
  6  5  1  0
 18 19  2  0
 14 15  1  1
 28 30  1  0
 26 27  1  0
  8  9  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
  6 46  1  6
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
 13 55  1  0
 13 56  1  0
 12 53  1  0
 12 54  1  0
 30 71  1  1
 32 74  1  0
 32 75  1  0
 31 72  1  0
 31 73  1  0
 21 60  1  0
 21 61  1  0
 26 66  1  1
 24 64  1  1
 22 62  1  1
 29 68  1  0
 29 69  1  0
 29 70  1  0
 17 58  1  0
 11 52  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 23 63  1  0
 25 65  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 10 51  1  0
  7 47  1  0
 15 57  1  0
 27 67  1  0
M  END


  Mrv1652306192118573D          

 78 81  0  0  0  0            999 V2000
   -1.7139    0.4451    7.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -0.9927    7.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1694   -1.1041    7.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.5491    6.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0298   -0.7807    4.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4619    3.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2008   -1.4456    4.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.8024    2.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9962    0.6717    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.4801    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.9905    1.8803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6948   -2.4927    1.7941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3115   -2.6312    0.6356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6952   -1.1887    0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6201   -0.8047    1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -0.7970   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -1.6406   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.1620   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -1.9961   -4.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    0.3422   -3.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9365    0.5846   -4.8263 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3835    0.1478   -4.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1854    0.5516   -5.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.7710   -3.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2996    2.1537   -3.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    0.6544   -2.0954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6267    1.4244   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    1.0810   -2.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4658    2.6146   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    0.6887   -1.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4056    1.5108   -0.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3664    1.0896    0.4448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6611   -0.4283    0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6843   -0.7688   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.7592    8.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.1474    7.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.5348    7.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.6164    8.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.8416    8.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.4328    6.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -2.1275    6.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.5568    6.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -2.5970    6.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.6953    4.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    0.2305    5.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -2.5217    3.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.0393    4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    1.0523    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.8028    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.3032    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -1.5239    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -0.5185    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -2.8045    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -3.1567    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -3.1390   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -3.2390    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -1.1952    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -2.6903   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    0.6963   -3.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.0473   -5.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.6401   -5.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -0.9429   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.0693   -6.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.2998   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    2.1632   -4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -0.3903   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    2.2061   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    2.9148   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    2.9774   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.1632   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9093   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    1.4373   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    2.5726   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    1.6731    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.3863    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.8176   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.1570   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -0.5805   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 28 26  1  0  0  0  0
 13 12  1  0  0  0  0
 26 24  1  0  0  0  0
 12 11  1  0  0  0  0
 24 22  1  0  0  0  0
 30 16  1  0  0  0  0
 28 29  1  6  0  0  0
  8  6  1  0  0  0  0
 33 11  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 33 34  1  6  0  0  0
 30 31  1  0  0  0  0
 22 23  1  0  0  0  0
 16 14  1  0  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 20 59  1  6  0  0  0
 11  8  1  0  0  0  0
 32 31  1  0  0  0  0
  2  3  1  0  0  0  0
 28 20  1  0  0  0  0
  8 10  1  6  0  0  0
 33 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  2  0  0  0  0
 14 15  1  1  0  0  0
 28 30  1  0  0  0  0
 26 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  6 46  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  2 38  1  1  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 30 71  1  1  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 26 66  1  1  0  0  0
 24 64  1  1  0  0  0
 22 62  1  1  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 17 58  1  0  0  0  0
 11 52  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 23 63  1  0  0  0  0
 25 65  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 10 51  1  0  0  0  0
  7 47  1  0  0  0  0
 15 57  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(O[H])C3=C([H])C(=O)[C@]4([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O7/c1-14(2)6-7-21(30)26(5,33)20-9-11-27(34)16-12-18(28)17-13-19(29)22(31)23(32)25(17,4)15(16)8-10-24(20,27)3/h12,14-15,17,19-23,29-34H,6-11,13H2,1-5H3/t15-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
IWDRHBXSOJSTLO-QEKQCLLNSA-N

> <FORMULA>
C27H44O7

> <MOLECULAR_WEIGHT>
480.642

> <EXACT_MASS>
480.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.605370385388824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,4,5,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.1619807426666655

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.45220478545209

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.871869034934168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.192911912866929

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
128.2472

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,4,5,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.7139    0.4451    7.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -0.9927    7.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1694   -1.1041    7.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.5491    6.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -0.7807    4.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4619    3.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2008   -1.4456    4.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.8024    2.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9962    0.6717    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.4801    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.9905    1.8803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6948   -2.4927    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -2.6312    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.1887    0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6201   -0.8047    1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -0.7970   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -1.6406   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.1620   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -1.9961   -4.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    0.3422   -3.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9365    0.5846   -4.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835    0.1478   -4.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1854    0.5516   -5.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.7710   -3.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2996    2.1537   -3.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    0.6544   -2.0954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6267    1.4244   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    1.0810   -2.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4658    2.6146   -2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    0.6887   -1.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4056    1.5108   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664    1.0896    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -0.4283    0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6843   -0.7688   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.7592    8.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.1474    7.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.5348    7.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -1.6164    8.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.8416    8.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.4328    6.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -2.1275    6.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.5568    6.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -2.5970    6.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.6953    4.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    0.2305    5.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -2.5217    3.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.0393    4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    1.0523    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.8028    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.3032    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225   -1.5239    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -0.5185    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -2.8045    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -3.1567    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -3.1390   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -3.2390    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -1.1952    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -2.6903   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    0.6963   -3.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.0473   -5.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.6401   -5.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -0.9429   -4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.0693   -6.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.2998   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    2.1632   -4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -0.3903   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    2.2061   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    2.9148   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    2.9774   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.1632   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9093   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    1.4373   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    2.5726   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    1.6731    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    1.3863    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.8176   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.1570   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -0.5805   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
 18 17  1  0
 17 16  2  0
  5  4  1  0
 14 13  1  0
 22 21  1  0
 21 20  1  0
 28 26  1  0
 13 12  1  0
 26 24  1  0
 12 11  1  0
 24 22  1  0
 30 16  1  0
 28 29  1  6
  8  6  1  0
 33 11  1  0
  4  2  1  0
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 33 34  1  6
 30 31  1  0
 22 23  1  0
 16 14  1  0
 24 25  1  0
 32 33  1  0
 20 59  1  6
 11  8  1  0
 32 31  1  0
  2  3  1  0
 28 20  1  0
  8 10  1  6
 33 14  1  0
  6  7  1  0
  6  5  1  0
 18 19  2  0
 14 15  1  1
 28 30  1  0
 26 27  1  0
  8  9  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
  6 46  1  6
  5 44  1  0
  5 45  1  0
  4 42  1  0
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  2 38  1  1
  1 35  1  0
  1 36  1  0
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 13 55  1  0
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 12 53  1  0
 12 54  1  0
 30 71  1  1
 32 74  1  0
 32 75  1  0
 31 72  1  0
 31 73  1  0
 21 60  1  0
 21 61  1  0
 26 66  1  1
 24 64  1  1
 22 62  1  1
 29 68  1  0
 29 69  1  0
 29 70  1  0
 17 58  1  0
 11 52  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 23 63  1  0
 25 65  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 10 51  1  0
  7 47  1  0
 15 57  1  0
 27 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.714   0.445   7.813  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.335  -0.993   7.459  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.169  -1.104   7.211  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.168  -1.549   6.286  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.030  -0.781   4.962  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.784  -1.462   3.808  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.201  -1.446   4.077  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.569  -0.802   2.398  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.996   0.672   2.416  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.481  -1.480   1.514  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.111  -0.991   1.880  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.695  -2.493   1.794  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.312  -2.631   0.636  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.695  -1.189   0.311  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.620  -0.805   1.344  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.336  -0.797  -1.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.474  -1.641  -2.032  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.909  -1.162  -3.358  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.105  -1.996  -4.240  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.039   0.342  -3.598  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.937   0.585  -4.826  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.383   0.148  -4.586  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.185   0.552  -5.703  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.984   0.771  -3.322  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.300   2.154  -3.559  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.057   0.654  -2.095  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.627   1.424  -1.030  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.561   1.081  -2.336  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.466   2.615  -2.552  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.701   0.689  -1.065  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.406   1.511  -0.830  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.366   1.090   0.445  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.661  -0.428   0.488  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.684  -0.769  -0.629  0.00  0.00           C+0
HETATM   35  H   UNK     0      -1.208   0.759   8.732  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.429   1.147   7.023  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.792   0.535   7.979  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.566  -1.616   8.333  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.726  -0.842   8.117  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.504  -0.433   6.414  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.445  -2.127   6.936  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.221  -1.557   6.593  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.885  -2.597   6.123  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.971  -0.695   4.708  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.425   0.231   5.106  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.510  -2.522   3.754  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.360  -2.039   4.832  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.160   1.052   1.404  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.958   0.803   2.924  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.259   1.303   2.920  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.322  -1.524   2.014  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.459  -0.519   2.627  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.235  -2.805   2.739  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.547  -3.157   1.612  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.171  -3.139  -0.206  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.169  -3.239   0.946  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.484  -1.195   1.123  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.208  -2.690  -1.987  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.028   0.696  -3.840  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.544   0.047  -5.700  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.908   1.640  -5.122  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.448  -0.943  -4.510  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.848   0.069  -6.481  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.948   0.300  -3.099  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.662   2.163  -4.471  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.084  -0.390  -1.765  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.029   2.206  -1.465  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.448   2.915  -2.825  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.103   2.977  -3.360  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.749   3.163  -1.647  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.339   0.909  -0.199  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.252   1.437  -1.704  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.648   2.573  -0.709  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.291   1.673   0.485  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.220   1.386   1.324  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.995  -1.818  -0.609  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.587  -0.157  -0.533  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.290  -0.581  -1.632  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    8    7    5   46                                             
CONECT    7    6   47                                                       
CONECT    8    6   11   10    9                                             
CONECT    9    8   48   49   50                                             
CONECT   10    8   51                                                       
CONECT   11   12   33    8   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   14   12   55   56                                             
CONECT   14   13   16   33   15                                             
CONECT   15   14   57                                                       
CONECT   16   17   30   14                                                  
CONECT   17   18   16   58                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   59   28                                             
CONECT   21   22   20   60   61                                             
CONECT   22   21   24   23   62                                             
CONECT   23   22   63                                                       
CONECT   24   26   22   25   64                                             
CONECT   25   24   65                                                       
CONECT   26   28   24   27   66                                             
CONECT   27   26   67                                                       
CONECT   28   26   29   20   30                                             
CONECT   29   28   68   69   70                                             
CONECT   30   16   31   28   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   33   31   74   75                                             
CONECT   33   11   34   32   14                                             
CONECT   34   33   76   77   78                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -1.7139    0.4451    7.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -0.9927    7.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1694   -1.1041    7.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -1.5491    6.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -0.7807    4.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.4619    3.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2008   -1.4456    4.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.8024    2.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9962    0.6717    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.4801    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -0.9905    1.8803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6948   -2.4927    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -2.6312    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.1887    0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6201   -0.8047    1.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -0.7970   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -1.6406   -2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.1620   -3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -1.9961   -4.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    0.3422   -3.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9365    0.5846   -4.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835    0.1478   -4.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1854    0.5516   -5.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.7710   -3.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2996    2.1537   -3.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    0.6544   -2.0954 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6267    1.4244   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    1.0810   -2.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2349   -2.8045    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -3.1567    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -3.1390   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1025    2.9774   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    3.1632   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9093   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2903   -0.5805   -1.6317 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

C₂₇H₄₄O₇

Average Mass

480.6420 Da

Monoisotopic Mass

480.30870 Da

IUPAC Name

(1R,2R,3S,4R,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,4,5,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1R,2R,3S,4R,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,4,5,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(O[H])C3=C([H])C(=O)[C@]4([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C27H44O7/c1-14(2)6-7-21(30)26(5,33)20-9-11-27(34)16-12-18(28)17-13-19(29)22(31)23(32)25(17,4)15(16)8-10-24(20,27)3/h12,14-15,17,19-23,29-34H,6-11,13H2,1-5H3/t15-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1

InChI Key

IWDRHBXSOJSTLO-QEKQCLLNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Zoanthus sp.	JEOL database	Suksamrarn, A. , et al, J. Nat. Prod. 65, 1194 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.29	ALOGPS
logP	1.16	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.25 m³·mol⁻¹	ChemAxon
Polarizability	53.61 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00045464

Chemspider ID

9246029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suksamrarn A, Jankam A, Tarnchompoo B, Putchakarn S: Ecdysteroids from a Zoanthus sp. J Nat Prod. 2002 Aug;65(8):1194-7. doi: 10.1021/np010645s. [PubMed:12193031 ]
Suksamrarn, A. , et al. (2002). Suksamrarn, A. , et al, J. Nat. Prod. 65, 1194 (2002). J. Nat. Prod..

Showing NP-Card for Zoanthusterone (NP0024639)

MOL for NP0024639 (Zoanthusterone)

3D MOL for NP0024639 (Zoanthusterone)

3D SDF for NP0024639 (Zoanthusterone)

3D-SDF for NP0024639 (Zoanthusterone)

PDB for NP0024639 (Zoanthusterone)

3D PDB for NP0024639 (Zoanthusterone)

SMILES for NP0024639 (Zoanthusterone)

INCHI for NP0024639 (Zoanthusterone)

Structure for NP0024639 (Zoanthusterone)

3D Structure for NP0024639 (Zoanthusterone)