NP-MRD: Showing NP-Card for Certonardosterol I (NP0026397)

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Record Information

Version

2.0

Created at

2021-06-19 18:17:00 UTC

Updated at

2021-06-29 23:51:54 UTC

NP-MRD ID

NP0026397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Certonardosterol I

Provided By

JEOL Database JEOL Logo

Description

Certonardosterol I is found in Certonardoa semiregularis. Certonardosterol I was first documented in 2003 (Wang, W., et al.). Based on a literature review very few articles have been published on Certonardosterol i.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120173D          

 84 87  0  0  0  0            999 V2000
    1.6302    1.3818   -5.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    2.3748   -4.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
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    0.3565   -2.8375    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -1.9534    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -1.1969    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.1051    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -1.6378   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.6837   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -2.0001   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.4198   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    4.0639   -6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    5.5166   -5.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    4.1754   -4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    3.4176   -6.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    5.5340   -6.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    5.8275   -6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    6.0682   -5.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    3.9598   -4.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.3444   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    3.0834   -5.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 27  1  0
  6  7  1  0
 22 24  1  0
 16 14  1  0
 14 13  1  0
  6  4  1  0
 13 11  1  0
 18 19  1  0
 24 11  1  0
 22 23  1  6
 16 17  1  0
 27 28  1  6
 22 21  1  0
  4  5  1  0
 22 16  1  0
  4  3  1  0
  3  2  2  0
 24 25  1  0
  2 29  1  0
 11 10  1  0
 29 31  1  0
 27 26  1  0
 31 33  1  0
 26 25  1  0
 14 15  1  0
 27 10  1  0
 31 32  1  0
 20 18  1  0
  8  9  1  0
 20 21  1  0
 11 12  1  6
 18 17  1  0
 33 34  1  0
 10  8  1  0
  2  1  1  0
  8  7  1  0
 29 30  1  0
 20 59  1  0
 20 60  1  0
 18 57  1  1
 17 55  1  0
 17 56  1  0
 21 61  1  0
 21 62  1  0
 16 54  1  1
 14 52  1  6
 13 50  1  0
 13 51  1  0
 24 66  1  1
 26 69  1  0
 26 70  1  0
 25 67  1  0
 25 68  1  0
 10 48  1  1
  8 46  1  1
  6 43  1  1
  7 44  1  0
  7 45  1  0
  4 39  1  6
 19 58  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  3 38  1  0
 29 74  1  1
 31 78  1  6
 33 82  1  0
 33 83  1  0
 15 53  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
  9 47  1  0
 12 49  1  0
 34 84  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  END


  Mrv1652306192120173D          

 84 87  0  0  0  0            999 V2000
    1.6302    1.3818   -5.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    2.3748   -4.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.0675   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.7161   -2.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1748    0.3978   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.7468   -1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6726    1.0795   -1.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8432    0.4825   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5026   -0.5395   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -0.0852    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9605   -1.1242    0.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1889   -2.2937    0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -0.5905    1.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0569   -1.5189    2.4052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2837   -0.8911    2.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -1.7874    3.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9332   -2.5820    4.7312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0902   -2.6850    6.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7575   -3.5013    6.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -3.2438    5.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9750   -2.5159    4.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8049   -2.4229    3.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9535   -3.8573    2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.4509    2.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3479   -1.8569    1.8783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0401   -0.8227    0.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2284   -0.5353   -0.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2899   -1.7754   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    3.8235   -4.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8935    4.4239   -5.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.9687   -5.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6034    5.4330   -5.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    3.3970   -4.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7340    3.4708   -5.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    1.7442   -5.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    1.2186   -5.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.4065   -4.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    2.8736   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.0638   -2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.6545   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    0.5776   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.0108   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    1.5587   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.1670   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    0.6709   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    1.2475   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -0.1363   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.7861    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -1.9869   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.4063    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -0.4589    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -2.4570    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707   -0.0849    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.8019    4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -3.5785    4.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -2.0944    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -1.6876    6.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -4.3742    6.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -4.3190    5.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -3.1696    6.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -3.0303    4.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.5040    4.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -4.2785    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -3.9085    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -4.5484    3.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.4956    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -2.8375    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -1.9534    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -1.1969    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.1051    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -1.6378   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.6837   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -2.0001   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.4198   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    4.0639   -6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    5.5166   -5.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    4.1754   -4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    3.4176   -6.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    5.5340   -6.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    5.8275   -6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    6.0682   -5.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    3.9598   -4.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.3444   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    3.0834   -5.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 27  1  0  0  0  0
  6  7  1  0  0  0  0
 22 24  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
  6  4  1  0  0  0  0
 13 11  1  0  0  0  0
 18 19  1  0  0  0  0
 24 11  1  0  0  0  0
 22 23  1  6  0  0  0
 16 17  1  0  0  0  0
 27 28  1  6  0  0  0
 22 21  1  0  0  0  0
  4  5  1  0  0  0  0
 22 16  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 24 25  1  0  0  0  0
  2 29  1  0  0  0  0
 11 10  1  0  0  0  0
 29 31  1  0  0  0  0
 27 26  1  0  0  0  0
 31 33  1  0  0  0  0
 26 25  1  0  0  0  0
 14 15  1  0  0  0  0
 27 10  1  0  0  0  0
 31 32  1  0  0  0  0
 20 18  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  1  6  0  0  0
 18 17  1  0  0  0  0
 33 34  1  0  0  0  0
 10  8  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 29 30  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 18 57  1  1  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 16 54  1  1  0  0  0
 14 52  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 24 66  1  1  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 10 48  1  1  0  0  0
  8 46  1  1  0  0  0
  6 43  1  1  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  4 39  1  6  0  0  0
 19 58  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  3 38  1  0  0  0  0
 29 74  1  1  0  0  0
 31 78  1  6  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 15 53  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
  9 47  1  0  0  0  0
 12 49  1  0  0  0  0
 34 84  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026397

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O5/c1-16(19(4)18(3)15-30)11-17(2)21-13-23(32)26-28(21,6)10-8-25-27(5)9-7-20(31)12-22(27)24(33)14-29(25,26)34/h11,17-26,30-34H,7-10,12-15H2,1-6H3/b16-11+/t17-,18+,19+,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
KPNZIJDIWSLXBI-ZESZIVLYSA-N

> <FORMULA>
C29H50O5

> <MOLECULAR_WEIGHT>
478.714

> <EXACT_MASS>
478.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.101475306525124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R,6R)-7-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.4421819686666675

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.638495265145941

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.977316984503467

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5876088633088328

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
136.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R,6R)-7-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    1.6302    1.3818   -5.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    2.3748   -4.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.0675   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.7161   -2.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1748    0.3978   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.7468   -1.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6726    1.0795   -1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    0.4825   -1.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5026   -0.5395   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -0.0852    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.8818   -2.0944    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -1.6876    6.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -4.3742    6.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -4.3190    5.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -3.1696    6.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -3.0303    4.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.5040    4.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -4.2785    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2621   -1.6378   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.6837   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -2.0001   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.4198   -3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    4.0639   -6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    5.5166   -5.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    4.1754   -4.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    3.4176   -6.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    5.5340   -6.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    5.8275   -6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    6.0682   -5.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    3.9598   -4.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.3444   -4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    3.0834   -5.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 27  1  0
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 30 77  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       1.630   1.382  -5.108  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.961   2.375  -4.021  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.050   2.067  -2.708  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.874   0.716  -2.035  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.175   0.398  -1.293  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.631   0.747  -1.107  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.673   1.079  -1.900  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.843   0.483  -1.103  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.503  -0.540  -1.841  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.192  -0.085   0.157  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.960  -1.124   0.998  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.189  -2.294   0.222  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.338  -0.591   1.420  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.057  -1.519   2.405  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.284  -0.891   2.788  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.188  -1.787   3.647  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.933  -2.582   4.731  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.090  -2.685   6.002  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.757  -3.501   6.959  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.696  -3.244   5.740  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.975  -2.516   4.602  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.805  -2.423   3.285  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.954  -3.857   2.718  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.096  -1.451   2.262  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.348  -1.857   1.878  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.040  -0.823   0.966  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.228  -0.535  -0.311  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.290  -1.775  -1.235  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.203   3.824  -4.472  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.894   4.424  -5.005  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.386   3.969  -5.476  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.603   5.433  -5.892  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.690   3.397  -4.890  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.734   3.471  -5.855  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.802   1.744  -5.725  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.497   1.219  -5.755  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.321   0.407  -4.728  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.283   2.874  -2.010  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.739  -0.064  -2.788  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.217  -0.655  -1.002  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.049   0.578  -1.930  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.286   1.011  -0.392  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.783   1.559  -0.379  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.784   2.167  -1.980  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.643   0.671  -2.917  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.587   1.248  -0.857  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.819  -0.136  -2.670  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.046   0.786   0.819  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.492  -1.987  -0.662  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.237   0.406   1.871  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.990  -0.459   0.547  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.330  -2.457   1.912  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.071  -0.085   3.287  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.990  -0.802   4.099  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.214  -3.579   4.370  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.882  -2.094   4.988  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.994  -1.688   6.448  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.904  -4.374   6.555  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.754  -4.319   5.533  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.098  -3.170   6.658  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.024  -3.030   4.423  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.723  -1.504   4.946  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.982  -4.279   2.441  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.601  -3.909   1.842  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.391  -4.548   3.444  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.985  -0.496   2.801  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.357  -2.837   1.393  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.963  -1.953   2.779  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.039  -1.197   0.726  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.186   0.105   1.534  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.262  -1.638  -2.169  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.090  -2.684  -0.765  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.326  -2.000  -1.512  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.467   4.420  -3.586  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.663   4.064  -6.013  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.951   5.517  -5.045  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.048   4.175  -4.353  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.157   3.418  -6.397  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.460   5.534  -6.566  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.736   5.827  -6.429  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.785   6.068  -5.019  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.999   3.960  -4.002  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.579   2.344  -4.614  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.527   3.083  -5.446  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   29    1                                                  
CONECT    3    4    2   38                                                  
CONECT    4    6    5    3   39                                             
CONECT    5    4   40   41   42                                             
CONECT    6   27    7    4   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    9   10    7   46                                             
CONECT    9    8   47                                                       
CONECT   10   11   27    8   48                                             
CONECT   11   13   24   10   12                                             
CONECT   12   11   49                                                       
CONECT   13   14   11   50   51                                             
CONECT   14   16   13   15   52                                             
CONECT   15   14   53                                                       
CONECT   16   14   17   22   54                                             
CONECT   17   16   18   55   56                                             
CONECT   18   19   20   17   57                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   59   60                                             
CONECT   21   22   20   61   62                                             
CONECT   22   24   23   21   16                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   11   25   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   27   25   69   70                                             
CONECT   27    6   28   26   10                                             
CONECT   28   27   71   72   73                                             
CONECT   29    2   31   30   74                                             
CONECT   30   29   75   76   77                                             
CONECT   31   29   33   32   78                                             
CONECT   32   31   79   80   81                                             
CONECT   33   31   34   82   83                                             
CONECT   34   33   84                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₅

Average Mass

478.7140 Da

Monoisotopic Mass

478.36582 Da

IUPAC Name

(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R,6R)-7-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

Traditional Name

(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R,6R)-7-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(O[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H50O5/c1-16(19(4)18(3)15-30)11-17(2)21-13-23(32)26-28(21,6)10-8-25-27(5)9-7-20(31)12-22(27)24(33)14-29(25,26)34/h11,17-26,30-34H,7-10,12-15H2,1-6H3/b16-11+/t17-,18+,19+,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1

InChI Key

KPNZIJDIWSLXBI-ZESZIVLYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Certonardoa semiregularis	JEOL database	Wang, W., et al, J. Nat. Prod. 66, 384 (2003)

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	2.54	ALOGPS
logP	2.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.21 m³·mol⁻¹	ChemAxon
Polarizability	57.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

10258016

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

Wang, W., et al. (2003). Wang, W., et al, J. Nat. Prod. 66, 384 (2003). J. Nat. Prod..

Showing NP-Card for Certonardosterol I (NP0026397)

MOL for NP0026397 (Certonardosterol I)

3D MOL for NP0026397 (Certonardosterol I)

3D SDF for NP0026397 (Certonardosterol I)

3D-SDF for NP0026397 (Certonardosterol I)

PDB for NP0026397 (Certonardosterol I)

3D PDB for NP0026397 (Certonardosterol I)

SMILES for NP0026397 (Certonardosterol I)

INCHI for NP0026397 (Certonardosterol I)

Structure for NP0026397 (Certonardosterol I)

3D Structure for NP0026397 (Certonardosterol I)