NP-MRD: Showing NP-Card for fimbricalyx C (NP0043556)

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Record Information

Version

1.0

Created at

2021-06-21 00:55:54 UTC

Updated at

2021-06-30 00:19:18 UTC

NP-MRD ID

NP0043556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fimbricalyx C

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2409520 belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. fimbricalyx C is found in Strophioblachia fimbricalyx. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL2409520 (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102553D          

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M  END

     RDKit          3D

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   -3.5986   -5.8458    3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -7.0282    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -7.5322    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -8.0731    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -5.6094   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -6.2061   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -4.5578   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -3.8973   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.8470    3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.1620    4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7712    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.8377   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  2  0
 35 37  1  0
 37 40  2  0
 40 41  1  0
  3  4  2  0
 33 34  1  0
 34 35  2  0
 33 41  1  0
  4  5  1  0
  7 15  1  0
  6 45  1  0
 45 20  1  0
 33 30  2  0
 41 27  2  0
 28 29  2  0
 29 30  1  0
 28 27  1  0
 20 18  1  0
 18 15  1  0
 13  3  1  0
 13 14  1  0
 28 42  1  0
 27 26  1  0
 26 25  2  0
 24 42  2  0
 11  9  1  0
 35 36  1  0
  3  2  1  0
 37 38  1  0
  5  6  1  0
 38 39  1  0
  2  1  1  0
 30 31  1  0
  7  8  1  0
 42 43  1  0
  9 10  1  0
 31 32  1  0
 44 25  1  0
  8  9  2  0
 18 19  2  0
  7  6  2  0
 15 16  1  6
 44 45  1  0
 25 24  1  0
 24 23  1  0
 23 20  1  0
 11 12  1  0
 45 81  1  1
 15 17  1  0
 20 21  1  1
 12 13  2  0
 21 22  1  0
  4 49  1  0
 12 52  1  0
  8 50  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
  1 46  1  0
  1 47  1  0
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 10 51  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
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 40 77  1  0
 34 70  1  0
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 39 74  1  0
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 43 78  1  0
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 43 80  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
M  END


  Mrv1652306212102553D          

 81 87  0  0  0  0            999 V2000
   -4.3156    2.3613   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    2.7359   -4.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.5955   -4.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    2.1068   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.9794   -3.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    1.5008   -2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.3080   -3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.6638   -4.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.1816   -5.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.5251   -6.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    2.3384   -5.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    2.8355   -6.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.9743   -5.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    3.5029   -6.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    0.6799   -2.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5686   -0.7191   -2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.5501   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.4913   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.2512   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.3388   -0.3597 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8512    2.7341   -0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    3.0741    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    0.9637    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.1498    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -0.6972   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -1.8488   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.4940    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.9139    2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -2.5371    3.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -3.6952    3.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -4.2355    4.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -4.9692    5.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -4.2672    2.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -5.4127    2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -6.0116    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -7.2304    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -5.4567    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -6.0975   -1.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -5.5736   -2.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -4.3150   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -3.6804    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.7373    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.1291    3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.1757   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.1652   -1.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1624    1.2939   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944    2.5439   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    2.9734   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    1.7941   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    1.5214   -4.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    2.3681   -6.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    3.1152   -7.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    4.3859   -6.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    2.7336   -7.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    3.8008   -7.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -1.2081   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.6760   -3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -1.3755   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    2.5855   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    1.5737   -3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    1.1738   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    2.4553    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    2.9896    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    4.1173    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -2.2278   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -2.1275    4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -4.2959    5.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -5.5070    6.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -5.7074    4.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -5.8458    3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -7.0282    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -7.5322    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -8.0731    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -5.6094   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -6.2061   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -4.5578   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -3.8973   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.8470    3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.1620    4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7712    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.8377   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  2  0  0  0  0
 35 37  1  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
  3  4  2  0  0  0  0
 33 34  1  0  0  0  0
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 33 41  1  0  0  0  0
  4  5  1  0  0  0  0
  7 15  1  0  0  0  0
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 45 20  1  0  0  0  0
 33 30  2  0  0  0  0
 41 27  2  0  0  0  0
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 13  3  1  0  0  0  0
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 28 42  1  0  0  0  0
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 24 42  2  0  0  0  0
 11  9  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
 37 38  1  0  0  0  0
  5  6  1  0  0  0  0
 38 39  1  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 42 43  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 44 25  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
  7  6  2  0  0  0  0
 15 16  1  6  0  0  0
 44 45  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 20  1  0  0  0  0
 11 12  1  0  0  0  0
 45 81  1  1  0  0  0
 15 17  1  0  0  0  0
 20 21  1  1  0  0  0
 12 13  2  0  0  0  0
 21 22  1  0  0  0  0
  4 49  1  0  0  0  0
 12 52  1  0  0  0  0
  8 50  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 10 51  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 40 77  1  0  0  0  0
 34 70  1  0  0  0  0
 29 66  1  0  0  0  0
 26 65  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 39 74  1  0  0  0  0
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 43 78  1  0  0  0  0
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 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C([H])=C(C(OC([H])([H])[H])=C3[H])C([H])([H])[H])[C@@]1([H])OC3=C([H])C4=C5C([H])=C(OC([H])([H])[H])C(=C([H])C5=C(OC([H])([H])[H])C([H])=C4C(=C3O[C@@]1(OC([H])([H])[H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H36O8/c1-17-10-23-25(15-29(17)41-7)32-26(16-27(23)38)36(4,5)35(39)37(43-9)34(32)44-31-14-21-20(19(3)33(31)45-37)12-30(42-8)24-11-18(2)28(40-6)13-22(21)24/h10-16,34,38H,1-9H3/t34-,37-/m1/s1

> <INCHI_KEY>
BTWUONYKONENGB-ZLHGTEGGSA-N

> <FORMULA>
C37H36O8

> <MOLECULAR_WEIGHT>
608.687

> <EXACT_MASS>
608.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
68.264320696656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,16R)-11-hydroxy-7,16,22,26-tetramethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(30),4(13),5(10),6,8,11,18,20,22,24,26,28-dodecaen-15-one

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
8.588025230333333

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.074278368240053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9811253870486376

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
170.55689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,16R)-11-hydroxy-7,16,22,26-tetramethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(30),4(13),5(10),6,8,11,18,20,22,24,26,28-dodecaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -4.3156    2.3613   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    2.7359   -4.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.5955   -4.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    2.1068   -3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.9794   -3.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    1.5008   -2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.3080   -3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.6638   -4.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.1816   -5.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.5251   -6.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    2.3384   -5.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    2.8355   -6.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.9743   -5.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    3.5029   -6.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    0.6799   -2.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5686   -0.7191   -2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.5501   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.4913   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2811   -3.6804    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.7373    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.1291    3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.1757   -1.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.1652   -1.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3944    2.5439   -3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    2.9734   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0537    2.3681   -6.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    3.1152   -7.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    4.3859   -6.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    2.7336   -7.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    3.8008   -7.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -1.2081   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.6760   -3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2145    2.5855   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6028    2.4553    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    2.9896    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    4.1173    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -2.2278   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -2.1275    4.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -4.2959    5.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -5.5070    6.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -5.7074    4.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -5.8458    3.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -7.0282    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -7.5322    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -8.0731    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -5.6094   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -6.2061   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -4.5578   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -3.8973   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.8470    3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.1620    4.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7712    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.8377   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  5  2  0
 35 37  1  0
 37 40  2  0
 40 41  1  0
  3  4  2  0
 33 34  1  0
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 42 43  1  0
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 22 62  1  0
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 22 64  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      -4.316   2.361  -3.015  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.794   2.736  -4.283  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.445   2.595  -4.485  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.536   2.107  -3.537  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.144   1.979  -3.796  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.814   1.501  -2.835  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.169   1.308  -3.194  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.571   1.664  -4.493  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.660   2.182  -5.409  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.098   2.525  -6.664  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.304   2.338  -5.088  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.617   2.836  -6.034  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.980   2.974  -5.745  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.918   3.503  -6.794  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.192   0.680  -2.237  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.569  -0.719  -2.771  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.462   1.550  -2.130  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.686   0.491  -0.801  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.281  -0.251  -0.010  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.480   1.339  -0.360  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.851   2.734  -0.328  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.702   3.074   0.762  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.972   0.964   0.927  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.176  -0.150   0.940  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.345  -0.697  -0.222  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.127  -1.849  -0.170  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.452  -2.494   1.045  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.929  -1.914   2.237  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.234  -2.537   3.457  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.006  -3.695   3.517  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.271  -4.236   4.755  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.139  -4.969   5.228  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.560  -4.267   2.364  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.382  -5.413   2.442  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.934  -6.012   1.305  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.802  -7.230   1.444  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.664  -5.457   0.053  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.236  -6.098  -1.015  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.987  -5.574  -2.312  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.855  -4.315  -0.031  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.281  -3.680   1.108  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.117  -0.737   2.180  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.448  -0.129   3.445  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.130  -0.176  -1.467  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.376   1.165  -1.417  0.00  0.00           C+0
HETATM   46  H   UNK     0      -4.162   1.294  -2.825  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.394   2.544  -3.031  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.887   2.973  -2.215  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.919   1.794  -2.572  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.603   1.521  -4.800  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.054   2.368  -6.725  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.259   3.115  -7.024  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.447   4.386  -6.421  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.645   2.734  -7.073  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.382   3.801  -7.701  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.315  -1.208  -2.134  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.990  -0.676  -3.782  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.690  -1.375  -2.806  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.215   2.586  -1.869  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.029   1.574  -3.067  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.142   1.174  -1.357  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.603   2.455   0.777  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.167   2.990   1.712  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.006   4.117   0.638  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.489  -2.228  -1.121  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.876  -2.127   4.398  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.319  -4.296   5.496  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.444  -5.507   6.130  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.803  -5.707   4.491  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.599  -5.846   3.418  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.805  -7.028   1.055  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.908  -7.532   2.492  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.364  -8.073   0.900  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.920  -5.609  -2.554  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.512  -6.206  -3.034  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.384  -4.558  -2.411  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.662  -3.897  -1.010  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.105  -0.847   3.947  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.365   0.162   4.119  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.042   0.771   3.263  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.442   1.838  -1.123  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2                                                  
CONECT    4    3    5   49                                                  
CONECT    5   11    4    6                                                  
CONECT    6   45    5    7                                                  
CONECT    7   15    8    6                                                  
CONECT    8    7    9   50                                                  
CONECT    9   11   10    8                                                  
CONECT   10    9   51                                                       
CONECT   11    5    9   12                                                  
CONECT   12   11   13   52                                                  
CONECT   13    3   14   12                                                  
CONECT   14   13   53   54   55                                             
CONECT   15    7   18   16   17                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   59   60   61                                             
CONECT   18   20   15   19                                                  
CONECT   19   18                                                            
CONECT   20   45   18   23   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   62   63   64                                             
CONECT   23   24   20                                                       
CONECT   24   42   25   23                                                  
CONECT   25   26   44   24                                                  
CONECT   26   27   25   65                                                  
CONECT   27   41   28   26                                                  
CONECT   28   29   27   42                                                  
CONECT   29   28   30   66                                                  
CONECT   30   33   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   67   68   69                                             
CONECT   33   34   41   30                                                  
CONECT   34   33   35   70                                                  
CONECT   35   37   34   36                                                  
CONECT   36   35   71   72   73                                             
CONECT   37   35   40   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   74   75   76                                             
CONECT   40   37   41   77                                                  
CONECT   41   40   33   27                                                  
CONECT   42   28   24   43                                                  
CONECT   43   42   78   79   80                                             
CONECT   44   25   45                                                       
CONECT   45    6   20   44   81                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   43                                                            
CONECT   79   43                                                            
CONECT   80   43                                                            
CONECT   81   45                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  174    0
END

RDKit          3D

81 87  0  0  0  0  0  0  0  0999 V2000
   -4.3156    2.3613   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6599    2.1816   -5.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.5251   -6.6638 O   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

C₃₇H₃₆O₈

Average Mass

608.6870 Da

Monoisotopic Mass

608.24102 Da

IUPAC Name

(3R,16R)-11-hydroxy-7,16,22,26-tetramethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(30),4(13),5(10),6,8,11,18,20,22,24,26,28-dodecaen-15-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C3=C1C([H])=C(C(OC([H])([H])[H])=C3[H])C([H])([H])[H])[C@@]1([H])OC3=C([H])C4=C5C([H])=C(OC([H])([H])[H])C(=C([H])C5=C(OC([H])([H])[H])C([H])=C4C(=C3O[C@@]1(OC([H])([H])[H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H36O8/c1-17-10-23-25(15-29(17)41-7)32-26(16-27(23)38)36(4,5)35(39)37(43-9)34(32)44-31-14-21-20(19(3)33(31)45-37)12-30(42-8)24-11-18(2)28(40-6)13-22(21)24/h10-16,34,38H,1-9H3/t34-,37-/m1/s1

InChI Key

BTWUONYKONENGB-ZLHGTEGGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strophioblachia fimbricalyx	JEOL database	Seephonkai, P., et al, J. Nat. Prod. 76, 1358 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
1-naphthol
Tetralin
Naphthalene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alkyl aryl ether
Para-dioxin
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
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	6.03	ALOGPS
logP	8.59	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	170.56 m³·mol⁻¹	ChemAxon
Polarizability	68.26 Å³	ChemAxon
Number of Rings	7	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

30820778

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71746632

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Seephonkai, P., et al. (2013). Seephonkai, P., et al, J. Nat. Prod. 76, 1358 (2013). J. Nat. Prod..

Showing NP-Card for fimbricalyx C (NP0043556)

MOL for NP0043556 (fimbricalyx C)

3D MOL for NP0043556 (fimbricalyx C)

3D SDF for NP0043556 (fimbricalyx C)

3D-SDF for NP0043556 (fimbricalyx C)

PDB for NP0043556 (fimbricalyx C)

3D PDB for NP0043556 (fimbricalyx C)

SMILES for NP0043556 (fimbricalyx C)

INCHI for NP0043556 (fimbricalyx C)

Structure for NP0043556 (fimbricalyx C)

3D Structure for NP0043556 (fimbricalyx C)