NP-MRD: Showing NP-Card for brujavanone I (NP0041982)

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Record Information

Version

2.0

Created at

2021-06-20 23:45:41 UTC

Updated at

2021-06-30 00:16:49 UTC

NP-MRD ID

NP0041982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brujavanone I

Provided By

JEOL Database JEOL Logo

Description

brujavanone I is found in Brucea javanica. brujavanone I was first documented in 2013 (Dong, S.-H., et al.). Based on a literature review very few articles have been published on (1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-9-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101453D          

 92 96  0  0  0  0            999 V2000
   -0.3823    4.2081    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.9878    2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.9727    3.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0503    2.3177    4.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.3295    5.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    1.1721    6.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8464    0.6040    6.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    2.5108    7.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8192    3.2678    7.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    2.2583    9.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    3.3565    7.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.0774    4.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5395    0.6570    3.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1227   -0.2906    2.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5325   -1.6881    1.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0665   -2.2283    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.2528   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.1170    0.4909 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2044    0.7282    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9632    0.1824   -6.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.4144   -7.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -1.2411   -6.0646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0286   -2.1274   -6.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.7965   -6.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -1.1856   -4.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9457   -2.5584   -3.8039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3938   -2.5035   -2.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8805   -3.2338   -2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -2.7295   -2.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0895   -1.4214   -1.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136   -1.9100   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    4.9254    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2882    1.8630    3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.6754    5.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8219    4.1714    8.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2078    3.2012    9.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4642    3.4124    6.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.6475    4.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4141    4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1664   -0.4352    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -2.2999    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -1.6520    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -3.2895    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.8584   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    1.7187    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.1033    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    2.0265    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.6364    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.3229   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    2.0495   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.1734   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.0690   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    0.1846   -4.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1418   -3.1834   -6.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9794   -1.8071   -6.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -1.9190   -7.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6731   -2.7771   -6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.8721   -4.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3454   -3.2893   -4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.4893   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -2.1259   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -3.5789   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -2.1429   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.7481   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -2.2858   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 22 69  1  6  0  0  0
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M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.3823    4.2081    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.9878    2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.9727    3.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0503    2.3177    4.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.3295    5.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    1.1721    6.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8464    0.6040    6.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5395    0.6570    3.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0905   -0.0522   -2.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101453D          

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M  END
> <DATABASE_ID>
NP0041982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C(C(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O7/c1-18(34)39-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(40-28(19)38-9)27(36)30(4,5)37/h11,19-21,23-24,26-28,36-37H,10,12-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1

> <INCHI_KEY>
HZRFVMZYFNUKSI-XOTPFMGDSA-N

> <FORMULA>
C33H52O7

> <MOLECULAR_WEIGHT>
560.772

> <EXACT_MASS>
560.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.35264783646397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-9-yl acetate

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.276360491666665

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.099415274739638

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.050987448681795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1256174987331224

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
152.543

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.3823    4.2081    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.9878    2.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.9727    3.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0503    2.3177    4.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.3295    5.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4704    1.1721    6.7590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8464    0.6040    6.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    2.5108    7.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8192    3.2678    7.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    2.2583    9.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    3.3565    7.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.0774    4.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    0.6570    3.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1227   -0.2906    2.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5325   -1.6881    1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -2.2283    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.2528   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.1170    0.4909 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2044    0.7282    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    1.0199    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    1.1392   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.0522   -2.2454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6749   -0.0869   -3.7246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2046   -0.3189   -3.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    1.2811   -4.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.3059   -5.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    0.1824   -6.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.4144   -7.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -1.2411   -6.0646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0286   -2.1274   -6.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.7965   -6.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -1.1856   -4.5162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9457   -2.5584   -3.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -2.5035   -2.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0187   -2.1841   -2.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -3.2338   -2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -2.7295   -2.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -4.4156   -2.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -1.4214   -1.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5136   -1.9100   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    4.9254    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    4.0616    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    4.6198    3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    1.8630    3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.6754    5.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    0.4557    7.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    1.3630    6.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    4.1714    8.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    3.6159    6.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    2.6475    7.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    3.2012    9.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.6047    9.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.8032    9.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    3.4124    6.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.6475    4.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4141    4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    0.8720    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.4352    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -2.2999    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -1.6520    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -3.2895    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.8584   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    1.7187    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.1033    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    2.0265    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.6364    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.3229   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    2.0495   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.1734   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.0690   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    0.1846   -4.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -1.3735   -3.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.5430   -4.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    2.0774   -3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.2502   -6.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    2.2573   -6.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -3.1834   -6.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -2.0736   -7.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -1.8071   -6.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -1.9190   -7.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.1326   -6.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -2.7771   -6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.8721   -4.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -2.9457   -3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -3.2893   -4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.4893   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -2.1259   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -3.5789   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -2.1429   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.7481   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -2.2858   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -1.1236   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 22 69  1  6
 34 39  1  0
 39 40  1  1
 32 29  1  0
 32 83  1  6
 22 39  1  0
 29 30  1  6
 29 27  1  0
 29 31  1  0
 34 35  1  0
 23 24  1  1
 26 27  1  0
 14 58  1  1
 13 12  1  0
 20 18  1  0
 23 32  1  0
 18 17  1  0
 23 22  1  0
 12  5  1  0
  5  4  1  0
  4  3  1  0
  3 13  1  0
  5  6  1  0
 22 21  1  0
  8  9  1  0
 39 17  1  0
  8 10  1  0
  8  6  1  0
  6  7  1  0
 17 16  2  0
 16 15  1  0
 14 18  1  0
 14 15  1  0
  5 45  1  1
 20 21  1  0
 13 57  1  6
 32 33  1  0
  3  2  1  0
 23 25  1  0
  2  1  1  0
 18 19  1  6
 35 36  1  0
 14 13  1  0
 36 37  1  0
 33 34  1  0
 36 38  2  0
 27 28  2  0
  8 11  1  6
 33 84  1  0
 33 85  1  0
 34 86  1  1
 21 67  1  0
 21 68  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 20 65  1  0
 20 66  1  0
 16 61  1  0
 15 59  1  0
 15 60  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 12 55  1  0
 12 56  1  0
  3 44  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
  6 46  1  1
  7 47  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 11 54  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      -0.382   4.208   2.532  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.340   2.988   2.438  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.215   1.973   3.263  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.050   2.318   4.651  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.801   1.329   5.262  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.470   1.172   6.759  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.846   0.604   6.884  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.499   2.511   7.556  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.819   3.268   7.404  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.222   2.258   9.043  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.565   3.357   7.083  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.593   0.077   4.429  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.540   0.657   3.023  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.123  -0.291   2.003  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.533  -1.688   1.992  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.067  -2.228   0.681  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.359  -1.253  -0.140  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.142   0.117   0.491  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.204   0.728   0.049  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.327   1.020   0.128  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.589   1.139  -1.382  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.091  -0.052  -2.245  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.675  -0.087  -3.725  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.205  -0.319  -3.730  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.385   1.281  -4.410  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.666   1.306  -5.907  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.963   0.182  -6.631  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.372   0.414  -7.688  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.112  -1.241  -6.065  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.029  -2.127  -6.731  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.476  -1.797  -6.495  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.869  -1.186  -4.516  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.946  -2.558  -3.804  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.394  -2.503  -2.366  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.019  -2.184  -2.460  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.881  -3.234  -2.509  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.290  -2.729  -2.553  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.568  -4.416  -2.524  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.089  -1.421  -1.480  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.514  -1.910  -1.115  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.068   4.925   1.841  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.429   4.062   2.248  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.320   4.620   3.544  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.288   1.863   3.070  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.835   1.675   5.145  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.173   0.456   7.201  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.461   1.363   6.814  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.822   4.171   8.025  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.969   3.616   6.377  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.673   2.648   7.695  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.208   3.201   9.603  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.980   1.605   9.487  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.764   1.803   9.196  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.464   3.412   6.109  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.401  -0.648   4.567  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.357  -0.414   4.668  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.569   0.872   2.706  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.166  -0.435   2.329  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.165  -2.300   2.821  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.626  -1.652   2.029  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.014  -3.289   0.476  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.286   0.858  -1.032  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.354   1.719   0.487  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.053   0.103   0.350  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.192   2.026   0.536  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.241   0.636   0.601  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.658   1.323  -1.522  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.087   2.050  -1.736  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.028   0.173  -2.412  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.690   0.069  -2.832  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.706   0.185  -4.560  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.473  -1.373  -3.812  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.329   1.543  -4.259  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.973   2.077  -3.938  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.734   1.250  -6.132  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.306   2.257  -6.317  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.142  -3.183  -6.468  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.082  -2.074  -7.825  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.979  -1.807  -6.444  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.516  -1.919  -7.584  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.305  -1.133  -6.245  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.673  -2.777  -6.051  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.185  -0.872  -4.433  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.968  -2.946  -3.803  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.345  -3.289  -4.354  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.525  -3.489  -1.901  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.495  -2.126  -1.665  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.979  -3.579  -2.562  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.445  -2.143  -3.462  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.480  -2.748  -0.407  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.070  -2.286  -1.973  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.115  -1.124  -0.649  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2   44                                             
CONECT    4    5    3                                                       
CONECT    5   12    4    6   45                                             
CONECT    6    5    8    7   46                                             
CONECT    7    6   47                                                       
CONECT    8    9   10    6   11                                             
CONECT    9    8   48   49   50                                             
CONECT   10    8   51   52   53                                             
CONECT   11    8   54                                                       
CONECT   12   13    5   55   56                                             
CONECT   13   12    3   57   14                                             
CONECT   14   58   18   15   13                                             
CONECT   15   16   14   59   60                                             
CONECT   16   17   15   61                                                  
CONECT   17   18   39   16                                                  
CONECT   18   20   17   14   19                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   21   65   66                                             
CONECT   21   22   20   67   68                                             
CONECT   22   69   39   23   21                                             
CONECT   23   24   32   22   25                                             
CONECT   24   23   70   71   72                                             
CONECT   25   26   23   73   74                                             
CONECT   26   25   27   75   76                                             
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   32   30   27   31                                             
CONECT   30   29   77   78   79                                             
CONECT   31   29   80   81   82                                             
CONECT   32   29   83   23   33                                             
CONECT   33   32   34   84   85                                             
CONECT   34   39   35   33   86                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   87   88   89                                             
CONECT   38   36                                                            
CONECT   39   34   40   22   17                                             
CONECT   40   39   90   91   92                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

RDKit          3D

92 96  0  0  0  0  0  0  0  0999 V2000
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 37 87  1  0
 37 88  1  0
 37 89  1  0
 11 54  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-Dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-11-en-9-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₂O₇

Average Mass

560.7720 Da

Monoisotopic Mass

560.37130 Da

IUPAC Name

(1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-9-yl acetate

Traditional Name

(1R,2R,7R,9R,10R,14S,15S)-14-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C(C(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H52O7/c1-18(34)39-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(40-28(19)38-9)27(36)30(4,5)37/h11,19-21,23-24,26-28,36-37H,10,12-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1

InChI Key

HZRFVMZYFNUKSI-XOTPFMGDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Brucea javanica	JEOL database	Dong, S.-H., et al, Phytochemistry 85, 175 (2013)

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	4.72	ALOGPS
logP	4.28	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.54 m³·mol⁻¹	ChemAxon
Polarizability	64.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71544941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong, S.-H., et al. (2013). Dong, S.-H., et al, Phytochemistry 85, 175 (2013) . Phytochem..

Showing NP-Card for brujavanone I (NP0041982)

MOL for NP0041982 (brujavanone I)

3D MOL for NP0041982 (brujavanone I)

3D SDF for NP0041982 (brujavanone I)

3D-SDF for NP0041982 (brujavanone I)

PDB for NP0041982 (brujavanone I)

3D PDB for NP0041982 (brujavanone I)

SMILES for NP0041982 (brujavanone I)

INCHI for NP0041982 (brujavanone I)

Structure for NP0041982 (brujavanone I)

3D Structure for NP0041982 (brujavanone I)