NP-MRD: Showing NP-Card for mimosol E (NP0039650)

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Record Information

Version

2.0

Created at

2021-06-20 22:01:13 UTC

Updated at

2021-06-30 00:13:06 UTC

NP-MRD ID

NP0039650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mimosol E

Provided By

JEOL Database JEOL Logo

Description

(4R)-7alpha-[(4S)-4,7,11bbeta-Trimethyl-4alpha-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7beta,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4beta-carboxylic acid methyl ester belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. mimosol E is found in Caesalpinia mimosoides Lamk. mimosol E was first documented in 2010 (Yodsaoue, O., et al.). Based on a literature review very few articles have been published on (4R)-7alpha-[(4S)-4,7,11bbeta-Trimethyl-4alpha-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7beta,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4beta-carboxylic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100013D          

102109  0  0  0  0            999 V2000
   -4.3029    9.9965   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    9.0743   -2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    7.7614   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    7.3888   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    6.8284   -2.8533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1987    7.2124   -4.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    7.1229   -2.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1647    6.0808   -3.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3665    4.6808   -3.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8517    4.2260   -3.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2775    3.9289   -4.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    2.8773   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.8781   -2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.6688   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.3836   -1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -1.3820   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -2.6698   -0.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1556   -2.8168   -2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -3.8584   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -4.1930   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -5.4112   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -5.8549   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -4.9105   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -5.0919    1.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1262   -4.0911    1.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5589   -2.6590    0.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039   -1.6443    0.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3348   -1.6446    1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8365   -3.0592    2.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9459   -3.0944    3.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5696   -2.3679    4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -2.3840    2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -1.3547    3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -3.0339    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -2.4133    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -4.5572    3.7166 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1374   -5.4701    3.9532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1803   -5.4575    2.7640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6274   -4.0471    2.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3642   -3.6310    3.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -0.9532   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    0.3728   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    1.3474   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    1.0789   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    2.6042   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    3.6580   -1.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1658    4.9162   -2.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6896    5.3331   -2.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7143    9.8860   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   11.0088   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    9.8556   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    6.6253   -5.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    8.2598   -4.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    7.1058   -4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    8.1066   -3.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    7.1898   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    6.3325   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    6.1118   -4.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    4.6553   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    3.9964   -3.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    3.1342   -5.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    3.5764   -4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    4.7840   -5.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    2.0073   -3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -2.8930   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -1.9618   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -3.7207   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -3.6181   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -6.0626   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -4.9343    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -6.1218    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -4.4718    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -2.3096    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.8599   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -0.6310    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -0.9456    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.2523    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -3.4036    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -2.9064    5.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.3578    4.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -2.2578    5.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918   -3.0143    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -1.4069    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -2.3835    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -4.9943    2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -4.5847    4.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -6.4944    4.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -5.1900    4.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -6.1523    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -5.8630    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -3.4927    4.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -4.4011    3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -2.7030    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -1.5345   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766    1.0735   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    0.1067    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480    1.8369    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667    3.9610   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121    3.2222   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467    4.7435   -3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055    5.6992   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    5.2970   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 25  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
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 37 36  1  0  0  0  0
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 19 17  1  0  0  0  0
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 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  6  0  0  0
 16 41  2  0  0  0  0
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 30 32  1  6  0  0  0
 10  9  1  0  0  0  0
 26 73  1  1  0  0  0
 48  5  1  0  0  0  0
 29 78  1  6  0  0  0
  5  7  1  0  0  0  0
 30 31  1  0  0  0  0
 23 19  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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  5  6  1  0  0  0  0
 47 48  1  0  0  0  0
  5  3  1  1  0  0  0
 10 48  1  0  0  0  0
 48102  1  1  0  0  0
 13 14  2  0  0  0  0
  3  4  2  0  0  0  0
 42 43  2  0  0  0  0
  3  2  1  0  0  0  0
 39 29  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
 13 64  1  0  0  0  0
 41 94  1  0  0  0  0
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 47100  1  0  0  0  0
 47101  1  0  0  0  0
  7 55  1  0  0  0  0
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  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
   -4.3029    9.9965   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    9.0743   -2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    7.7614   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    7.3888   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    6.8284   -2.8533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1987    7.2124   -4.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    7.1229   -2.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    6.0808   -3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    4.6808   -3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    4.2260   -3.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2775    3.9289   -4.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    2.8773   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.8781   -2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4302   -0.3836   -1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2188   -2.6698   -0.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1556   -2.8168   -2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -3.8584   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -4.1930   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -5.4112   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -5.8549   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -4.9105   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -5.0919    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -4.0911    1.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5589   -2.6590    0.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3348   -1.6446    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -3.0592    2.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9459   -3.0944    3.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5696   -2.3679    4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -2.3840    2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -1.3547    3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100013D          

102109  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0039650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(O1)C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[H])[C@@]2(C1=C([H])C2=C(C3=C(C([H])=C2O1)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H54O6/c1-24-25-11-13-33-38(2,16-9-18-40(33,4)36(43)45-7)29(25)22-31-26(24)21-35(48-31)42(6)27-12-14-34-39(3,17-10-19-41(34,5)37(44)46-8)30(27)23-32-28(42)15-20-47-32/h15,20-22,27,30,33-34H,9-14,16-19,23H2,1-8H3/t27-,30+,33+,34-,38+,39-,40+,41-,42+/m1/s1

> <INCHI_KEY>
YTSRCEGDVADHHH-VSEWOVCTSA-N

> <FORMULA>
C42H54O6

> <MOLECULAR_WEIGHT>
654.888

> <EXACT_MASS>
654.392039459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.54241091339026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,6S,7S)-14-[(1S,2R,6R,7R,10R,11S)-6-(methoxycarbonyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-11-yl]-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-6-carboxylate

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
9.543258357333334

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.532695320423575

> <JCHEM_POLAR_SURFACE_AREA>
78.88000000000001

> <JCHEM_REFRACTIVITY>
196.40140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,6S,7S)-14-[(1S,2R,6R,7R,10R,11S)-6-(methoxycarbonyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-11-yl]-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0
  3  4  2  0
 42 43  2  0
  3  2  1  0
 39 29  1  0
  2  1  1  0
 17 16  1  0
 13 64  1  0
 41 94  1  0
 46 98  1  0
 46 99  1  0
 47100  1  0
 47101  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 24 70  1  0
 24 71  1  0
 28 76  1  0
 28 77  1  0
 27 74  1  0
 27 75  1  0
 37 87  1  0
 37 88  1  0
 36 85  1  0
 36 86  1  0
 38 89  1  0
 38 90  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 20 68  1  0
 21 69  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  1 49  1  0
  1 50  1  0
  1 51  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      -4.303   9.996  -1.089  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.857   9.074  -2.084  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.990   7.761  -1.732  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.444   7.389  -0.658  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.465   6.828  -2.853  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.199   7.212  -4.151  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.950   7.123  -2.958  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.165   6.081  -3.735  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.367   4.681  -3.163  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.852   4.226  -3.160  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.277   3.929  -4.620  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.053   2.877  -2.413  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.063   1.878  -2.507  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.292   0.669  -1.862  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.430  -0.384  -1.860  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.005  -1.382  -1.127  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.219  -2.670  -0.955  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.156  -2.817  -2.074  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.149  -3.858  -1.071  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.137  -4.193  -2.038  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.654  -5.411  -1.657  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.047  -5.855  -0.523  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.137  -4.910  -0.188  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.320  -5.092   1.024  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.126  -4.091   1.027  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.559  -2.659   0.512  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.604  -1.644   0.603  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.335  -1.645   1.942  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.837  -3.059   2.275  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.946  -3.094   3.386  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.570  -2.368   4.695  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.209  -2.384   2.837  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.688  -1.355   3.298  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.717  -3.034   1.750  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.871  -2.413   1.182  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.334  -4.557   3.717  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.137  -5.470   3.953  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.180  -5.457   2.764  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.627  -4.047   2.427  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.364  -3.631   3.543  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.234  -0.953  -0.657  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.431   0.373  -1.135  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.449   1.347  -1.027  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.709   1.079  -0.244  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.250   2.604  -1.693  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.337   3.658  -1.554  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.166   4.916  -2.397  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.690   5.333  -2.424  0.00  0.00           C+0
HETATM   49  H   UNK     0      -3.714   9.886  -0.173  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.155  11.009  -1.475  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.369   9.856  -0.886  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.882   6.625  -5.011  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.017   8.260  -4.420  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.284   7.106  -4.045  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.781   8.107  -3.415  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.522   7.190  -1.948  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.098   6.332  -3.690  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.439   6.112  -4.795  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.969   4.655  -2.139  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.744   3.996  -3.753  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.655   3.134  -5.053  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.311   3.576  -4.696  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.166   4.784  -5.284  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.146   2.007  -3.068  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.629  -2.893  -3.062  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.526  -1.962  -2.130  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.449  -3.721  -1.938  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.433  -3.618  -2.905  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.415  -6.063  -2.063  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.978  -4.934   1.883  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.951  -6.122   1.070  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.597  -4.472   0.289  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.337  -2.310   1.207  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.353  -1.860  -0.166  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.235  -0.631   0.408  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.176  -0.946   1.866  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.680  -1.252   2.727  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.354  -3.404   1.365  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.834  -2.906   5.291  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.191  -1.358   4.510  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.448  -2.258   5.344  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.192  -3.014   0.326  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.629  -1.407   0.827  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.688  -2.384   1.910  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.922  -4.994   2.899  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.993  -4.585   4.594  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.497  -6.494   4.109  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.615  -5.190   4.874  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.359  -6.152   2.978  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.707  -5.863   1.890  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.116  -3.493   4.508  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.123  -4.401   3.714  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.894  -2.703   3.316  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.907  -1.535  -0.043  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.577   1.073  -0.912  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.675   0.107   0.257  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.848   1.837   0.533  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.367   3.961  -0.499  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.312   3.222  -1.801  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.547   4.744  -3.409  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.806   5.699  -1.976  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.344   5.297  -1.376  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5   48    7    6    3                                             
CONECT    6    5   52   53   54                                             
CONECT    7    5    8   55   56                                             
CONECT    8    7    9   57   58                                             
CONECT    9   10    8   59   60                                             
CONECT   10    9   12   11   48                                             
CONECT   11   10   61   62   63                                             
CONECT   12   45   13   10                                                  
CONECT   13   12   14   64                                                  
CONECT   14   15   42   13                                                  
CONECT   15   14   16                                                       
CONECT   16   15   41   17                                                  
CONECT   17   19   26   18   16                                             
CONECT   18   17   65   66   67                                             
CONECT   19   17   23   20                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   22   69                                                  
CONECT   22   21   23                                                       
CONECT   23   24   19   22                                                  
CONECT   24   25   23   70   71                                             
CONECT   25   39   26   24   72                                             
CONECT   26   27   25   17   73                                             
CONECT   27   28   26   74   75                                             
CONECT   28   29   27   76   77                                             
CONECT   29   28   30   78   39                                             
CONECT   30   36   29   32   31                                             
CONECT   31   30   79   80   81                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   82   83   84                                             
CONECT   36   37   30   85   86                                             
CONECT   37   36   38   87   88                                             
CONECT   38   37   39   89   90                                             
CONECT   39   25   38   40   29                                             
CONECT   40   39   91   92   93                                             
CONECT   41   16   42   94                                                  
CONECT   42   41   14   43                                                  
CONECT   43   45   44   42                                                  
CONECT   44   43   95   96   97                                             
CONECT   45   12   43   46                                                  
CONECT   46   45   47   98   99                                             
CONECT   47   46   48  100  101                                             
CONECT   48    5   47   10  102                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  218    0
END

RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
   -4.3029    9.9965   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    9.0743   -2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    7.7614   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    7.3888   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    6.8284   -2.8533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1987    7.2124   -4.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    7.1229   -2.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    6.0808   -3.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    4.6808   -3.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517    4.2260   -3.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2775    3.9289   -4.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    2.8773   -2.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.8781   -2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.6688   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.3836   -1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1556   -2.8168   -2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1368   -4.1930   -2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -5.4112   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -5.8549   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -4.9105   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -5.0919    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5589   -2.6590    0.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039   -1.6443    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -1.6446    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -3.0592    2.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9459   -3.0944    3.3860 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5696   -2.3679    4.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -2.3840    2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -1.3547    3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -3.0339    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -2.4133    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -4.5572    3.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -5.4701    3.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -5.4575    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -4.0471    2.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3642   -3.6310    3.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -0.9532   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    0.3728   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    1.3474   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    1.0789   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    2.6042   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    3.6580   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1158   -3.4927    4.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(4R)-7a-[(4S)-4,7,11Bbeta-trimethyl-4a-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7b,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4b-carboxylate methyl ester	Generator
(4R)-7a-[(4S)-4,7,11Bbeta-trimethyl-4a-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7b,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4b-carboxylic acid methyl ester	Generator
(4R)-7alpha-[(4S)-4,7,11Bbeta-trimethyl-4alpha-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7beta,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4beta-carboxylate methyl ester	Generator
(4R)-7Α-[(4S)-4,7,11bbeta-trimethyl-4α-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7β,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4β-carboxylate methyl ester	Generator
(4R)-7Α-[(4S)-4,7,11bbeta-trimethyl-4α-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7β,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4β-carboxylic acid methyl ester	Generator

Chemical Formula

C₄₂H₅₄O₆

Average Mass

654.8880 Da

Monoisotopic Mass

654.39204 Da

IUPAC Name

methyl (2R,6S,7S)-14-[(1S,2R,6R,7R,10R,11S)-6-(methoxycarbonyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-11-yl]-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-6-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(O1)C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]13C([H])([H])[H])[C@@]2(C1=C([H])C2=C(C3=C(C([H])=C2O1)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H54O6/c1-24-25-11-13-33-38(2,16-9-18-40(33,4)36(43)45-7)29(25)22-31-26(24)21-35(48-31)42(6)27-12-14-34-39(3,17-10-19-41(34,5)37(44)46-8)30(27)23-32-28(42)15-20-47-32/h15,20-22,27,30,33-34H,9-14,16-19,23H2,1-8H3/t27-,30+,33+,34-,38+,39-,40+,41-,42+/m1/s1

InChI Key

YTSRCEGDVADHHH-VSEWOVCTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Caesalpinia mimosoides Lamk	JEOL database	Yodsaoue, O., et al, Phytochem. 71, 1756 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Naphthofuran
Tetralin
Benzofuran
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	8.32	ALOGPS
logP	9.54	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	196.4 m³·mol⁻¹	ChemAxon
Polarizability	77.54 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

49780661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yodsaoue, O., et al. (2010). Yodsaoue, O., et al, Phytochem. 71, 1756 (2010). Phytochem..

Showing NP-Card for mimosol E (NP0039650)

MOL for NP0039650 (mimosol E)

3D MOL for NP0039650 (mimosol E)

3D SDF for NP0039650 (mimosol E)

3D-SDF for NP0039650 (mimosol E)

PDB for NP0039650 (mimosol E)

3D PDB for NP0039650 (mimosol E)

SMILES for NP0039650 (mimosol E)

INCHI for NP0039650 (mimosol E)

Structure for NP0039650 (mimosol E)

3D Structure for NP0039650 (mimosol E)