NP-MRD: Showing NP-Card for garrettilignan B (NP0039689)

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Record Information

Version

2.0

Created at

2021-06-20 22:02:55 UTC

Updated at

2021-06-30 00:13:09 UTC

NP-MRD ID

NP0039689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

garrettilignan B

Provided By

JEOL Database JEOL Logo

Description

garrettilignan B is found in Magnolia garrettii. garrettilignan B was first documented in 2010 (Schuehly, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100023D          

116121  0  0  0  0            999 V2000
    3.4835   -4.3253    3.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -4.7812    3.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -6.0286    3.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6957   -5.7392    2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -5.8853    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -5.5875    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -5.1227    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -4.8488   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -3.6861   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -3.8029   -2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -2.6611   -3.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -2.7915   -5.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1691   -2.8027   -5.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -3.8443   -5.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -1.4003   -2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -1.2876   -1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -0.0730   -0.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492    0.7060   -0.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338    2.1381   -0.5131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8629    2.8025   -0.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    2.9851   -1.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7739    4.3188   -1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.4829   -2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.1286   -3.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    1.6015   -3.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    1.2289   -5.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.4280   -2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.8660   -3.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.7941   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    1.6023   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    1.5720    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    2.6104    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    2.6441    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    3.7808    3.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8111    4.9838    3.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    6.1850    3.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.6263    3.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.5931    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.3946    3.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -0.3647    3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.5718    3.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -1.6557    3.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.5318    3.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -0.6228    3.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1342   -0.0510    4.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    0.9734    4.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    0.6827    3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.7682    3.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.5296    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.5174    0.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -1.4090   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -1.8587   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -2.7846   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -3.2824   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -4.3235   -1.9783 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3787   -5.7204   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -6.5895   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -2.8425   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.9124    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.3397   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.4256   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -2.3006    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -4.9946   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -5.2909    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -3.4120    4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -4.8415    3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -4.2249    4.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -6.5689    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -6.7118    4.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -6.2249    3.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -5.6925    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -4.7919   -3.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -1.9536   -5.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -3.6959   -5.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5177   -3.7833   -6.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3875    0.7196   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0236    2.1180    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    3.7470   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    3.0892   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    4.7476   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    2.2360   -4.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    0.9046   -5.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    0.6841   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    3.4004    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    4.0296    3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    3.4548    4.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    4.8555    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    7.0164    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    6.3686    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.6333    4.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7128   -2.6134    3.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.1193    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534   -1.6714    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -0.5175    5.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    1.4693    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    1.3391    5.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    1.5712    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    1.7291    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2094   -6.3313   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -7.5853   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6466   -1.6127    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8555   -1.4151    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -4.6539   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -5.1583    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 49  2  0  0  0  0
 54 58  1  0  0  0  0
 49 31  1  0  0  0  0
 58 59  2  0  0  0  0
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  4  3  1  0  0  0  0
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 31 30  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  4  2  0  0  0  0
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M  END

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
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    2.2249   -4.7812    3.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9212    2.9851   -1.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100023D          

116121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0039689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(OC2=C([H])C(=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])C([H])=C([H])[H])=C2OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])=C([H])[H])=C1O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC1=C([H])C(=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])=C([H])[H])=C1O[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C54H52O10/c1-6-11-35-16-22-41(23-17-35)61-47-29-38(14-9-4)28-46(53(47)59)60-34-45(56)51(57)40-32-44(55)52(58)48(33-40)64-50-31-39(15-10-5)30-49(62-42-24-18-36(12-7-2)19-25-42)54(50)63-43-26-20-37(13-8-3)21-27-43/h6-10,16-33,45,51,55-59H,1-5,11-15,34H2/t45-,51-/m0/s1

> <INCHI_KEY>
VQIBPMMMHPMGEE-OUBUFZLKSA-N

> <FORMULA>
C54H52O10

> <MOLECULAR_WEIGHT>
861.0

> <EXACT_MASS>
860.356047874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
91.53127877839043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1S,2S)-1,2-dihydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]phenoxy]propyl]-3-[5-(prop-2-en-1-yl)-2,3-bis[4-(prop-2-en-1-yl)phenoxy]phenoxy]benzene-1,2-diol

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
12.862684215666667

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.11368656251664

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.373809589973273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.275793639749098

> <JCHEM_POLAR_SURFACE_AREA>
147.3

> <JCHEM_REFRACTIVITY>
251.40119999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2S)-1,2-dihydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]phenoxy]propyl]-3-[5-(prop-2-en-1-yl)-2,3-bis[4-(prop-2-en-1-yl)phenoxy]phenoxy]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    1.5177   -3.7833   -6.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4380    7.0164    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    6.3686    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.6333    4.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.4596    3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -2.6134    3.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.1193    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534   -1.6714    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -0.5175    5.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    1.4693    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    1.3391    5.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    1.5712    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    1.7291    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536   -1.4888   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -3.1266   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -4.2231   -3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243   -4.1262   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -6.0306   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -6.3313   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -7.5853   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -3.2410    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -1.6127    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    2.6433   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -1.4151    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -4.6539   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -5.1583    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 49  2  0
 54 58  1  0
 49 31  1  0
 58 59  2  0
 59 51  1  0
  4  3  1  0
 54 55  1  0
 38 39  1  0
 55 56  1  0
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 30 29  1  0
 40 41  2  0
 29 27  2  0
  5  4  2  0
 27 25  1  0
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  2  1  2  3
 24 23  1  0
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 33 37  2  0
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 34 35  1  0
 51 52  2  0
 35 36  2  3
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 52 53  1  0
 12 13  1  0
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 13 14  2  3
  9  8  1  0
 53 54  2  0
 61 62  1  0
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 64116  1  0
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  3 68  1  0
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 62114  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.483  -4.325   3.922  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.225  -4.781   3.972  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.744  -6.029   3.285  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.696  -5.739   2.238  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.669  -5.885   2.525  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.631  -5.588   1.556  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.239  -5.123   0.301  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.240  -4.849  -0.608  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.100  -3.686  -1.333  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001  -3.803  -2.723  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.826  -2.661  -3.521  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.626  -2.792  -5.012  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.169  -2.803  -5.384  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.463  -3.844  -5.940  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.772  -1.400  -2.907  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.908  -1.288  -1.524  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.749  -0.073  -0.913  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.949   0.706  -0.964  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.634   2.138  -0.513  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.863   2.803  -0.162  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.921   2.985  -1.597  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.774   4.319  -1.073  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.570   2.483  -2.049  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.373   2.129  -3.393  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.845   1.601  -3.796  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.011   1.229  -5.099  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.880   1.428  -2.886  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.044   0.866  -3.345  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.718   1.794  -1.550  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.820   1.602  -0.742  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.635   1.572   0.619  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.216   2.610   1.355  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.104   2.644   2.753  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.710   3.781   3.541  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.811   4.984   3.577  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.134   6.185   3.080  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.391   1.626   3.400  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.808   0.593   2.660  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.149  -0.395   3.351  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.229  -0.365   3.342  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.855  -1.572   3.656  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.248  -1.656   3.698  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.035  -0.532   3.416  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.543  -0.623   3.434  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.134  -0.051   4.691  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.997   0.973   4.722  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.401   0.683   3.122  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.006   0.768   3.088  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.968   0.530   1.273  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.404  -0.517   0.583  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.276  -1.409  -0.001  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.948  -1.859  -1.279  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.764  -2.785  -1.931  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.912  -3.282  -1.300  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.770  -4.324  -1.978  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.379  -5.720  -1.585  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.189  -6.590  -0.967  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.221  -2.842  -0.004  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.406  -1.912   0.645  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.497   2.340  -1.138  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.071  -2.426  -0.737  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.195  -2.301   0.616  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.117  -4.995  -0.002  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.078  -5.291   0.966  0.00  0.00           C+0
HETATM   65  H   UNK     0       3.761  -3.412   4.439  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.255  -4.841   3.360  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.486  -4.225   4.544  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.577  -6.569   2.816  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.336  -6.712   4.040  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.993  -6.225   3.506  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.688  -5.692   1.785  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.025  -4.792  -3.174  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.119  -1.954  -5.520  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.132  -3.696  -5.372  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.389  -1.888  -5.192  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.518  -3.783  -6.192  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.051  -4.776  -6.155  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.595  -0.513  -3.507  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.388   0.720  -1.970  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.691   0.264  -0.286  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.024   2.118   0.397  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.618   3.747  -0.075  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.593   3.089  -2.458  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.064   4.748  -1.584  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.169   2.236  -4.126  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.934   0.905  -5.143  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.581   0.684  -2.547  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.751   3.400   0.832  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.691   4.030   3.115  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.908   3.455   4.569  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.840   4.856   4.053  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.438   7.016   3.144  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.090   6.369   2.601  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.277   1.633   4.482  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.258  -2.460   3.846  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.713  -2.613   3.922  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.938  -0.119   2.542  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.853  -1.671   3.345  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.834  -0.518   5.627  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.327   1.469   3.814  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.390   1.339   5.666  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.996   1.571   2.918  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.552   1.729   2.868  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.054  -1.489  -1.770  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.484  -3.127  -2.925  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.680  -4.223  -3.067  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.824  -4.126  -1.748  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.364  -6.031  -1.830  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.209  -6.331  -0.701  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.840  -7.585  -0.711  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.089  -3.241   0.516  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.647  -1.613   1.661  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.349   2.643  -0.104  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.855  -1.415   0.848  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.439  -4.654  -0.981  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.131  -5.158   0.725  0.00  0.00           H+0
CONECT    1    2   65   66                                                  
CONECT    2    3    1   67                                                  
CONECT    3    4    2   68   69                                             
CONECT    4    3    5   64                                                  
CONECT    5    4    6   70                                                  
CONECT    6    7    5   71                                                  
CONECT    7    6    8   63                                                  
CONECT    8    7    9                                                       
CONECT    9   10   61    8                                                  
CONECT   10   11    9   72                                                  
CONECT   11   15   10   12                                                  
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   75                                                  
CONECT   14   13   76   77                                                  
CONECT   15   16   11   78                                                  
CONECT   16   17   15   61                                                  
CONECT   17   18   16                                                       
CONECT   18   19   17   79   80                                             
CONECT   19   21   18   20   81                                             
CONECT   20   19   82                                                       
CONECT   21   23   19   22   83                                             
CONECT   22   21   84                                                       
CONECT   23   24   60   21                                                  
CONECT   24   25   23   85                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   86                                                       
CONECT   27   29   25   28                                                  
CONECT   28   27   87                                                       
CONECT   29   30   27   60                                                  
CONECT   30   31   29                                                       
CONECT   31   49   30   32                                                  
CONECT   32   31   33   88                                                  
CONECT   33   32   37   34                                                  
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   91                                                  
CONECT   36   35   92   93                                                  
CONECT   37   33   38   94                                                  
CONECT   38   49   39   37                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42   95                                                  
CONECT   42   41   43   96                                                  
CONECT   43   42   47   44                                                  
CONECT   44   43   45   97   98                                             
CONECT   45   44   46   99                                                  
CONECT   46   45  100  101                                                  
CONECT   47   43   48  102                                                  
CONECT   48   47   40  103                                                  
CONECT   49   38   31   50                                                  
CONECT   50   49   51                                                       
CONECT   51   59   50   52                                                  
CONECT   52   51   53  104                                                  
CONECT   53   52   54  105                                                  
CONECT   54   58   55   53                                                  
CONECT   55   54   56  106  107                                             
CONECT   56   55   57  108                                                  
CONECT   57   56  109  110                                                  
CONECT   58   54   59  111                                                  
CONECT   59   58   51  112                                                  
CONECT   60   23   29  113                                                  
CONECT   61    9   16   62                                                  
CONECT   62   61  114                                                       
CONECT   63   64    7  115                                                  
CONECT   64    4   63  116                                                  
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72   10                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   24                                                            
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   55                                                            
CONECT  107   55                                                            
CONECT  108   56                                                            
CONECT  109   57                                                            
CONECT  110   57                                                            
CONECT  111   58                                                            
CONECT  112   59                                                            
CONECT  113   60                                                            
CONECT  114   62                                                            
CONECT  115   63                                                            
CONECT  116   64                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  242    0
END

RDKit          3D

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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₅₂O₁₀

Average Mass

861.0000 Da

Monoisotopic Mass

860.35605 Da

IUPAC Name

5-[(1S,2S)-1,2-dihydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]phenoxy]propyl]-3-[5-(prop-2-en-1-yl)-2,3-bis[4-(prop-2-en-1-yl)phenoxy]phenoxy]benzene-1,2-diol

Traditional Name

5-[(1S,2S)-1,2-dihydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)-3-[4-(prop-2-en-1-yl)phenoxy]phenoxy]propyl]-3-[5-(prop-2-en-1-yl)-2,3-bis[4-(prop-2-en-1-yl)phenoxy]phenoxy]benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(OC2=C([H])C(=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])C([H])=C([H])[H])=C2OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])=C([H])[H])C([H])([H])C([H])=C([H])[H])=C1O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC1=C([H])C(=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])C([H])=C([H])[H])=C1O[H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C54H52O10/c1-6-11-35-16-22-41(23-17-35)61-47-29-38(14-9-4)28-46(53(47)59)60-34-45(56)51(57)40-32-44(55)52(58)48(33-40)64-50-31-39(15-10-5)30-49(62-42-24-18-36(12-7-2)19-25-42)54(50)63-43-26-20-37(13-8-3)21-27-43/h6-10,16-33,45,51,55-59H,1-5,11-15,34H2/t45-,51-/m0/s1

InChI Key

VQIBPMMMHPMGEE-OUBUFZLKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Magnolia garrettii	JEOL database	Schuehly, W., et al, J. Nat. Prod. 73, 1381 (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	8.16	ALOGPS
logP	12.86	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	251.4 m³·mol⁻¹	ChemAxon
Polarizability	91.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Schuehly, W., et al. (2010). Schuehly, W., et al, J. Nat. Prod. 73, 1381 (2010). J. Nat. Prod..

Showing NP-Card for garrettilignan B (NP0039689)

MOL for NP0039689 (garrettilignan B)

3D MOL for NP0039689 (garrettilignan B)

3D SDF for NP0039689 (garrettilignan B)

3D-SDF for NP0039689 (garrettilignan B)

PDB for NP0039689 (garrettilignan B)

3D PDB for NP0039689 (garrettilignan B)

SMILES for NP0039689 (garrettilignan B)

INCHI for NP0039689 (garrettilignan B)

Structure for NP0039689 (garrettilignan B)

3D Structure for NP0039689 (garrettilignan B)