NP-MRD: Showing NP-Card for (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+ (NP0035980)

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Record Information

Version

1.0

Created at

2021-06-20 19:16:31 UTC

Updated at

2021-06-30 00:07:22 UTC

NP-MRD ID

NP0035980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+

Provided By

JEOL Database JEOL Logo

Description

Hedyotisol A belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+ is found in Bambusa emeiensis, Brassica fruticulosa, Bruguiera rhynchopetala and Sinocalamus affinis. It was first documented in 2021 (PMID: 33864454). Based on a literature review very few articles have been published on hedyotisol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121163D          

108113  0  0  0  0            999 V2000
   -3.1340   -7.7744    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -7.5774    1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -6.2787    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -5.1371    2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -3.8540    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -2.6226    2.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6100   -1.7869    1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.8347    3.3754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3015   -2.7400    4.5874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5110   -2.0724    5.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.7632    3.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.4803    3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    1.1652    3.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    0.5358    4.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.1756    5.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    2.4277    3.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    3.0218    2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    4.3819    1.8007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1775    4.9378    1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    5.0292   -0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4579    4.2428   -0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1045    4.3117    0.8980 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9054    5.6009    0.8550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4170    5.7152   -0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    4.9355   -1.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4518    3.9689   -2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    3.2067   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.2877   -2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    1.6109   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    1.2969   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    2.0841   -3.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    1.1338   -4.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.1536   -5.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9760   -0.3823   -6.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4201    0.6750   -6.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.0298   -4.1805 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4892   -1.6659   -3.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.6993   -3.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216   -0.5400   -3.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.2864   -3.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.1972   -1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.0219   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.3057   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.1636    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.0779    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.5587   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    2.9090   -4.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    2.8594   -5.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    3.7429   -6.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    3.8107   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    2.3408    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.0850    2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.3536    2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    1.0035    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -3.7394    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -4.8737    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -6.1265    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -7.2266    0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712   -7.3194    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -7.3969    3.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -8.8518    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -5.2169    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -2.9042    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -1.1662    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -1.4290    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -3.0439    5.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -3.6384    4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.1327    5.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.5207    6.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    2.1252    5.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.3157    4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    2.9802    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    5.0576    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    4.6280   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    6.0922   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    3.2162   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    3.4734    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    5.5909    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    6.4901    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    5.6381   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    3.3287   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    1.2110   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    0.3265   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    2.0819   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.6094   -5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.7978   -5.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.1544   -6.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    1.3732   -6.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.8008   -4.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -2.3446   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -0.6272   -4.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.1865   -3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.4190   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    0.7659    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.0960    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.0181    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -0.6435   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    4.7868   -6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6035   -7.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    3.5208   -6.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    4.3961   -4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    2.8105    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    0.3213    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    1.2041    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.9188    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -2.7581    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -4.7817    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -7.9873    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  3 57  2  0  0  0  0
  5  6  1  0  0  0  0
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 38 36  1  0  0  0  0
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 55  5  1  0  0  0  0
 47 48  1  0  0  0  0
 29 30  1  0  0  0  0
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 48 49  1  0  0  0  0
 21 22  1  0  0  0  0
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  5  4  2  0  0  0  0
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  3  2  1  0  0  0  0
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  8  6  1  0  0  0  0
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M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.1340   -7.7744    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -7.5774    1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -6.2787    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -5.1371    2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -3.8540    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -2.6226    2.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6100   -1.7869    1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3015   -2.7400    4.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -2.0724    5.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.7632    3.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9847    1.1652    3.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    0.5358    4.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1775    4.9378    1.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    5.0292   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    4.2428   -0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9054    5.6009    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121163D          

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M  END
> <DATABASE_ID>
NP0035980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])OC([H])([H])[C@@]2([H])[C@@]([H])(OC([H])([H])[C@@]12[H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C(OC([H])([H])[H])=C1[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
LSWNERGQFCAXLI-RJFHMDDPSA-N

> <FORMULA>
C42H50O16

> <MOLECULAR_WEIGHT>
810.846

> <EXACT_MASS>
810.30988553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.17074704663023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.2593384199999997

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.209481426496689

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.607675690788732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9898435205743867

> <JCHEM_POLAR_SURFACE_AREA>
213.67999999999998

> <JCHEM_REFRACTIVITY>
206.9545999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
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    1.5195   -0.0779    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.5587   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    2.9090   -4.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    2.8594   -5.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297    3.7429   -6.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    3.8107   -3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    2.3408    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0800    0.3536    2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4521   -3.7394    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3142   -6.1265    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3533    0.0960    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.0181    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -0.6435   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    4.7868   -6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6035   -7.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    3.5208   -6.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    4.3961   -4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    2.8105    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    0.3213    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    1.2041    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161    1.9188    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -2.7581    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -4.7817    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -7.9873    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0
  3 57  2  0
  5  6  1  0
 28 31  2  0
 33 32  1  0
 31 47  1  0
 33 34  1  0
 47 50  2  0
 57 56  1  0
 50 26  1  0
  8  9  1  0
 26 27  2  0
 27 28  1  0
 56 55  2  0
 25 24  1  0
 33 36  1  0
 34 35  1  0
 24 23  1  0
 23 22  1  0
 21 25  1  0
 38 36  1  0
 28 29  1  0
 55  5  1  0
 47 48  1  0
 29 30  1  0
 38 39  2  0
 48 49  1  0
 21 22  1  0
 57 58  1  0
 39 40  1  0
  5  4  2  0
 40 41  2  0
  3  2  1  0
 22 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 17  1  0
 41 43  1  0
 21 76  1  6
  8  6  1  0
 22 77  1  1
 31 32  1  0
 43 46  2  0
 17 51  1  0
 46 38  1  0
 51 52  2  0
  2  1  1  0
 52 12  1  0
 41 42  1  0
 12 13  2  0
  4  3  1  0
 13 16  1  0
 16 17  2  0
 12 11  1  0
 43 44  1  0
 13 14  1  0
  6  7  1  0
 52 53  1  0
 44 45  1  0
 14 15  1  0
  9 10  1  0
 53 54  1  0
 36 37  1  0
 25 26  1  0
  8 65  1  6
  9 66  1  0
  9 67  1  0
 10 68  1  0
  6 63  1  1
  4 62  1  0
 56107  1  0
 55106  1  0
 58108  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  7 64  1  0
 33 85  1  6
 34 86  1  0
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 35 88  1  0
 36 89  1  6
 39 91  1  0
 40 92  1  0
 46 97  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 37 90  1  0
 50101  1  0
 27 81  1  0
 25 80  1  6
 23 78  1  0
 23 79  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 49 98  1  0
 49 99  1  0
 49100  1  0
 18 73  1  1
 20 74  1  0
 20 75  1  0
 51102  1  0
 16 72  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 54103  1  0
 54104  1  0
 54105  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.134  -7.774   2.450  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.908  -7.577   1.756  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.508  -6.279   1.570  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.172  -5.137   2.024  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.648  -3.854   1.768  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.366  -2.623   2.282  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.610  -1.787   1.143  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.597  -1.835   3.375  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.302  -2.740   4.587  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.511  -2.072   5.571  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.451  -0.763   3.869  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.112   0.480   3.377  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.985   1.165   3.859  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.261   0.536   4.837  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.920   1.176   5.304  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.685   2.428   3.340  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.500   3.022   2.359  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.115   4.382   1.801  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.178   4.938   1.005  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.753   5.029  -0.363  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.458   4.243  -0.496  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.105   4.312   0.898  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.905   5.601   0.855  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.417   5.715  -0.478  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.586   4.936  -1.363  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.452   3.969  -2.139  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.451   3.207  -1.520  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.227   2.288  -2.240  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.135   1.611  -1.463  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.374   1.297  -2.090  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.980   2.084  -3.606  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.709   1.134  -4.266  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.968   0.154  -5.030  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.976  -0.382  -6.062  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.420   0.675  -6.918  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.436  -1.030  -4.181  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.489  -1.666  -3.450  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.245  -0.699  -3.294  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.022  -0.540  -3.882  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.143  -0.286  -3.095  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.004  -0.197  -1.717  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.139  -0.022  -0.974  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.246  -0.306  -1.101  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.247  -0.164   0.263  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.520  -0.078   0.893  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.367  -0.559  -1.897  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.042   2.909  -4.243  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.828   2.859  -5.598  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.730   3.743  -6.266  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.260   3.811  -3.515  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.650   2.341   1.931  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.975   1.085   2.447  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.080   0.354   2.082  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.040   1.004   1.253  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.452  -3.739   1.041  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.217  -4.874   0.586  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.314  -6.127   0.856  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.361  -7.227   0.400  0.00  0.00           O+0
HETATM   59  H   UNK     0      -3.971  -7.319   1.910  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.071  -7.397   3.476  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.318  -8.852   2.503  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.101  -5.217   2.579  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.355  -2.904   2.666  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.307  -1.166   1.439  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.657  -1.429   2.978  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.233  -3.044   5.077  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.749  -3.638   4.302  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.787  -1.133   5.557  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.382   0.521   6.049  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.685   2.125   5.795  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.641   1.316   4.492  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.183   2.980   3.686  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.958   5.058   2.650  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.540   4.628  -1.009  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.636   6.092  -0.601  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.686   3.216  -0.805  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.777   3.473   1.111  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.739   5.591   1.563  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.299   6.490   1.061  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.121   5.638  -2.065  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.646   3.329  -0.457  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.129   1.211  -1.302  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.316   0.327  -2.590  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.707   2.082  -2.778  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.145   0.609  -5.586  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.866  -0.798  -5.577  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.526  -1.154  -6.694  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.738   1.373  -6.315  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.079  -1.801  -4.878  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.072  -2.345  -2.891  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.148  -0.627  -4.959  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.125  -0.187  -3.549  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.931  -0.419  -0.099  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.098   0.766   0.506  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.353   0.096   1.959  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.072  -1.018   0.795  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.354  -0.644  -1.453  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.499   4.787  -6.027  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.598   3.603  -7.343  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.774   3.521  -6.020  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.507   4.396  -4.039  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.280   2.811   1.181  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.887   0.321   1.130  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.628   1.204   0.259  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.416   1.919   1.723  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.045  -2.758   0.813  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.138  -4.782   0.021  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.180  -7.987   0.689  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    3    1                                                       
CONECT    3   57    2    4                                                  
CONECT    4    5    3   62                                                  
CONECT    5    6   55    4                                                  
CONECT    6    5    8    7   63                                             
CONECT    7    6   64                                                       
CONECT    8   11    9    6   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   68                                                       
CONECT   11    8   12                                                       
CONECT   12   52   13   11                                                  
CONECT   13   12   16   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   69   70   71                                             
CONECT   16   13   17   72                                                  
CONECT   17   18   51   16                                                  
CONECT   18   22   19   17   73                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   74   75                                             
CONECT   21   25   22   20   76                                             
CONECT   22   23   21   18   77                                             
CONECT   23   24   22   78   79                                             
CONECT   24   25   23                                                       
CONECT   25   24   21   26   80                                             
CONECT   26   50   27   25                                                  
CONECT   27   26   28   81                                                  
CONECT   28   31   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   82   83   84                                             
CONECT   31   28   47   32                                                  
CONECT   32   33   31                                                       
CONECT   33   32   34   36   85                                             
CONECT   34   33   35   86   87                                             
CONECT   35   34   88                                                       
CONECT   36   33   38   37   89                                             
CONECT   37   36   90                                                       
CONECT   38   36   39   46                                                  
CONECT   39   38   40   91                                                  
CONECT   40   39   41   92                                                  
CONECT   41   40   43   42                                                  
CONECT   42   41   93                                                       
CONECT   43   41   46   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   94   95   96                                             
CONECT   46   43   38   97                                                  
CONECT   47   31   50   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   98   99  100                                             
CONECT   50   47   26  101                                                  
CONECT   51   17   52  102                                                  
CONECT   52   51   12   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53  103  104  105                                             
CONECT   55   56    5  106                                                  
CONECT   56   57   55  107                                                  
CONECT   57    3   56   58                                                  
CONECT   58   57  108                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   54                                                            
CONECT  104   54                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   58                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -3.1340   -7.7744    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -7.5774    1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -6.2787    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -5.1371    2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -3.8540    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -2.6226    2.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6100   -1.7869    1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.8347    3.3754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3015   -2.7400    4.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -2.0724    5.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -0.7632    3.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119    0.4803    3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    1.1652    3.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    0.5358    4.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.1756    5.3038 C   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

C₄₂H₅₀O₁₆

Average Mass

810.8460 Da

Monoisotopic Mass

810.30989 Da

IUPAC Name

(1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])OC([H])([H])[C@@]2([H])[C@@]([H])(OC([H])([H])[C@@]12[H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C(OC([H])([H])[H])=C1[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39+,40+/m1/s1

InChI Key

LSWNERGQFCAXLI-RJFHMDDPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Bambusa emeiensis	LOTUS Database	35616633
Brassica fruticulosa	LOTUS Database	35616633
Bruguiera sexangula var.rhynchopetala	KNApSAcK Database	22123792
Bruguiera x rhynchopetala	LOTUS Database	35616633
Sinocalamus affinis	JEOL database	Xiong, L., et al, J. Nat. Prod. 74, 1188 (2011)
Tarenna attenuata	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.21	ALOGPS
logP	2.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	213.68 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	206.95 m³·mol⁻¹	ChemAxon
Polarizability	82.17 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093517

KNApSAcK ID

C00030463

Chemspider ID

28425457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma Q, Chen L, Wei R: Isolation and characterization of neuroprotective lignans from salted Aconiti lateralis Radix Praeparata. Biosci Biotechnol Biochem. 2021 May 25;85(6):1448-1451. doi: 10.1093/bbb/zbab067. [PubMed:33864454 ]
Xiong, L., et al. (2011). Xiong, L., et al, J. Nat. Prod. 74, 1188 (2011). J. Nat. Prod..

Showing NP-Card for (+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+ (NP0035980)

MOL for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

3D MOL for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

3D SDF for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

3D-SDF for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

PDB for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

3D PDB for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

SMILES for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

INCHI for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

Structure for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)

3D Structure for NP0035980 ((+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''+)