NP-MRD: Showing NP-Card for godavarin B (NP0039869)

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Record Information

Version

2.0

Created at

2021-06-20 22:10:59 UTC

Updated at

2021-06-30 00:13:26 UTC

NP-MRD ID

NP0039869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

godavarin B

Provided By

JEOL Database JEOL Logo

Description

godavarin B is found in Xylocarpus moluccensis. godavarin B was first documented in 2010 (Li, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100113D          

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M  END

     RDKit          3D

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  4  2  1  0
 31 27  1  0
  2  1  1  0
 37  7  1  0
  2  3  1  0
  7  8  1  0
 16 57  1  1
 36 70  1  0
 36 71  1  0
 32 68  1  0
 32 69  1  0
  7 46  1  1
  8 47  1  1
  9 48  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 58  1  0
 17 59  1  0
 21 60  1  1
 38 72  1  0
 38 73  1  0
 38 74  1  0
 28 64  1  0
 28 65  1  0
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 15 54  1  0
 15 55  1  0
 15 56  1  0
 26 63  1  0
 24 62  1  0
 23 61  1  0
  2 42  1  6
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 43  1  0
  3 44  1  0
  3 45  1  0
M  END


  Mrv1652306212100113D          

 74 79  0  0  0  0            999 V2000
   -2.4967    3.5579    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.1481    0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1554    1.9062   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.1129    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    1.2845    2.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.0640    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -1.1659    1.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0910   -0.9754    1.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -0.1549    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -0.6434   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.1611   -0.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1827   -2.5739   -1.6139 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2143   -1.7007   -2.3158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8837   -0.1888   -2.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0883    0.5435   -2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.2408   -0.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4587    1.7457   -0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2891    2.1533   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    3.0352   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.5907   -2.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.1924   -2.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5046   -0.1467   -4.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -1.3188   -5.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.1795   -6.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.0020   -6.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.6282   -5.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -3.0119    0.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2729   -4.4507    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.3257    1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -2.8137    2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -2.9343   -0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8992   -4.1914   -1.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1960   -4.1170   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -4.6537   -2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -3.5553   -1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -2.3741   -0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242   -2.5228    0.5538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2264   -3.6116    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    4.3080   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    3.7395    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0668    2.0398   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.9826    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4938    2.6346   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6458    0.9153    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -2.3685    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -2.5466   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -3.6116   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -1.8727   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.0432   -3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    1.6057   -3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    0.1013   -3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.4684   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.0791   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    2.3172   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    2.0808    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.3497   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.1636   -4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.7947   -7.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    1.6045   -5.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -5.0283    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -4.9888   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -4.4573    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -2.1234   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -5.0879   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -4.3599   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.5622   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -2.1435    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -4.5679    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -3.8063    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -3.3031    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 29  1  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 29 27  1  0  0  0  0
 29 30  2  0  0  0  0
 31 37  1  0  0  0  0
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 27 11  1  0  0  0  0
 18 19  2  0  0  0  0
 37 38  1  1  0  0  0
  8  9  1  0  0  0  0
 27 28  1  1  0  0  0
 33 35  1  0  0  0  0
 14 15  1  6  0  0  0
  9 10  2  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 12 11  1  0  0  0  0
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 35 36  1  0  0  0  0
 12 13  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  2  0  0  0  0
 23 22  1  0  0  0  0
 11 10  1  0  0  0  0
 11 49  1  1  0  0  0
 10 16  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
 31 67  1  6  0  0  0
 14 16  1  0  0  0  0
  6  4  1  0  0  0  0
 36 37  1  0  0  0  0
  4  5  2  0  0  0  0
 31 32  1  0  0  0  0
  4  2  1  0  0  0  0
 31 27  1  0  0  0  0
  2  1  1  0  0  0  0
 37  7  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
 16 57  1  1  0  0  0
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 32 68  1  0  0  0  0
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  7 46  1  1  0  0  0
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 17 58  1  0  0  0  0
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 21 60  1  1  0  0  0
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 15 54  1  0  0  0  0
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 26 63  1  0  0  0  0
 24 62  1  0  0  0  0
 23 61  1  0  0  0  0
  2 42  1  6  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[C@]1(C([H])([H])[H])[C@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O8/c1-15(2)27(34)38-26-18-10-17-19(30(5,24(18)33)21-12-22(31)36-14-29(21,26)4)6-8-28(3)20(17)11-23(32)37-25(28)16-7-9-35-13-16/h7,9-10,13,15,18-21,25-26H,6,8,11-12,14H2,1-5H3/t18-,19+,20+,21+,25+,26-,28-,29+,30-/m1/s1

> <INCHI_KEY>
QZXUIXWUGQVPAN-CGIIFTAESA-N

> <FORMULA>
C30H36O8

> <MOLECULAR_WEIGHT>
524.61

> <EXACT_MASS>
524.241018119

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.85999236485183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.003348021999999

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.927856101160582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887338578780914

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
134.79619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
   -2.4967    3.5579    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.1481    0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1554    1.9062   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.1129    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    1.2845    2.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.0640    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -1.1659    1.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0910   -0.9754    1.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864   -0.1549    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -0.6434   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -2.1611   -0.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1827   -2.5739   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -1.7007   -2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -0.1888   -2.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0883    0.5435   -2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.2408   -0.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2212    1.5907   -2.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.1924   -2.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5046   -0.1467   -4.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -1.3188   -5.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.1795   -6.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.0020   -6.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7842   -3.0119    0.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2729   -4.4507    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.3257    1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -2.8137    2.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -2.9343   -0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8992   -4.1914   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -4.1170   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -4.6537   -2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -3.5553   -1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960   -2.3741   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -2.5228    0.5538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2264   -3.6116    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    4.3080   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8088    1.9826    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8661   -2.3685    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -2.5466   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3249   -2.0432   -3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9800    0.4684   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.0791   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2897    2.0808    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.3497   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.1636   -4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.7947   -7.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4862   -4.9888   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -4.4573    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -2.1234   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -5.0879   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4515   -3.8063    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 29  1  0
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  3 45  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.497   3.558   0.616  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.698   2.148   0.069  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.155   1.906  -0.306  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.256   1.113   1.084  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.177   1.285   2.291  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.962  -0.064   0.454  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.560  -1.166   1.307  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.091  -0.975   1.757  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.786  -0.155   0.826  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.728  -0.643  -0.012  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.936  -2.161  -0.150  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.183  -2.574  -1.614  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.214  -1.701  -2.316  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.884  -0.189  -2.272  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.088   0.544  -2.922  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.730   0.241  -0.784  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.459   1.746  -0.728  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.289   2.153  -1.580  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.510   3.035  -1.235  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.221   1.591  -2.807  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.551   0.192  -2.984  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.505  -0.147  -4.449  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.959  -1.319  -5.053  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.131  -1.180  -6.410  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.733   0.002  -6.690  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.943   0.628  -5.506  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.784  -3.012   0.518  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.273  -4.451   0.771  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.568  -2.326   1.866  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.895  -2.814   2.944  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.580  -2.934  -0.291  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.899  -4.191  -1.113  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.196  -4.117  -1.880  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.334  -4.654  -2.973  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.236  -3.555  -1.222  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.996  -2.374  -0.443  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.824  -2.523   0.554  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.226  -3.612   1.584  0.00  0.00           C+0
HETATM   39  H   UNK     0      -2.750   4.308  -0.141  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.122   3.740   1.497  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.454   3.715   0.913  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.067   2.040  -0.821  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.809   1.983   0.571  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.291   0.905  -0.728  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.494   2.635  -1.050  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.207  -1.156   2.195  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.065  -0.500   2.745  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.646   0.915   0.959  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.866  -2.369   0.402  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.261  -2.547  -2.199  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.534  -3.612  -1.649  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.190  -1.873  -1.840  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.325  -2.043  -3.352  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.893   1.606  -3.098  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.347   0.101  -3.890  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.980   0.468  -2.289  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.695   0.079  -0.281  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.328   2.317  -1.072  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.290   2.081   0.302  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.714  -0.350  -2.524  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.493  -2.164  -4.565  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.886  -1.795  -7.265  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.404   1.605  -5.573  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.534  -5.028   1.337  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.486  -4.989  -0.157  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.196  -4.457   1.363  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.475  -2.123  -1.026  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.961  -5.088  -0.488  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.103  -4.360  -1.847  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.830  -1.562  -1.161  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.926  -2.143   0.090  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.467  -4.568   1.109  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.452  -3.806   2.327  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.124  -3.303   2.134  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3   42                                             
CONECT    3    2   43   44   45                                             
CONECT    4    6    5    2                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    6   37    8   46                                             
CONECT    8   29    9    7   47                                             
CONECT    9    8   10   48                                                  
CONECT   10    9   11   16                                                  
CONECT   11   27   12   10   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   21   15   13   16                                             
CONECT   15   14   54   55   56                                             
CONECT   16   17   10   14   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   14   20   22   60                                             
CONECT   22   21   26   23                                                  
CONECT   23   24   22   61                                                  
CONECT   24   25   23   62                                                  
CONECT   25   26   24                                                       
CONECT   26   22   25   63                                                  
CONECT   27   29   11   28   31                                             
CONECT   28   27   64   65   66                                             
CONECT   29    8   27   30                                                  
CONECT   30   29                                                            
CONECT   31   37   67   32   27                                             
CONECT   32   33   31   68   69                                             
CONECT   33   34   35   32                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   70   71                                             
CONECT   37   31   38   36    7                                             
CONECT   38   37   72   73   74                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

RDKit          3D

74 79  0  0  0  0  0  0  0  0999 V2000
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    2.5340   -3.6116   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9800    0.4684   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.0791   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    2.3172   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    2.0808    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.3497   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.1636   -4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.7947   -7.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    1.6045   -5.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -5.0283    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -4.9888   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -4.4573    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -2.1234   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -5.0879   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -4.3599   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.5622   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -2.1435    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -4.5679    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -3.8063    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -3.3031    2.1338 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

C₃₀H₃₆O₈

Average Mass

524.6100 Da

Monoisotopic Mass

524.24102 Da

IUPAC Name

(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl 2-methylpropanoate

Traditional Name

(1R,2S,5R,6R,10S,13S,14R,15R,20S)-6-(furan-3-yl)-1,5,15-trimethyl-8,18,21-trioxo-7,17-dioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicos-11-en-14-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])C3=C([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)OC([H])([H])[C@]1(C([H])([H])[H])[C@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O8/c1-15(2)27(34)38-26-18-10-17-19(30(5,24(18)33)21-12-22(31)36-14-29(21,26)4)6-8-28(3)20(17)11-23(32)37-25(28)16-7-9-35-13-16/h7,9-10,13,15,18-21,25-26H,6,8,11-12,14H2,1-5H3/t18-,19+,20+,21+,25+,26-,28-,29+,30-/m1/s1

InChI Key

QZXUIXWUGQVPAN-CGIIFTAESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus moluccensis	JEOL database	Li, J., et al, Phytochem. 71, 1917 (2010)

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	3.14	ALOGPS
logP	4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.8 m³·mol⁻¹	ChemAxon
Polarizability	53.86 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Li, J., et al. (2010). Li, J., et al, Phytochem. 71, 1917 (2010). Phytochem..

Showing NP-Card for godavarin B (NP0039869)

MOL for NP0039869 (godavarin B)

3D MOL for NP0039869 (godavarin B)

3D SDF for NP0039869 (godavarin B)

3D-SDF for NP0039869 (godavarin B)

PDB for NP0039869 (godavarin B)

3D PDB for NP0039869 (godavarin B)

SMILES for NP0039869 (godavarin B)

INCHI for NP0039869 (godavarin B)

Structure for NP0039869 (godavarin B)

3D Structure for NP0039869 (godavarin B)