NP-MRD: Showing NP-Card for crinemodin-rhodoptilometrin bianthrone (NP0032983)

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Record Information

Version

2.0

Created at

2021-06-19 23:39:08 UTC

Updated at

2021-06-30 00:02:30 UTC

NP-MRD ID

NP0032983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crinemodin-rhodoptilometrin bianthrone

Provided By

JEOL Database JEOL Logo

Description

crinemodin-rhodoptilometrin bianthrone is found in Dichrometra palmata, Himerometra magnipinna and Himerometra robustipinna. crinemodin-rhodoptilometrin bianthrone was first documented in 2007 (Shao, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101393D          

 73 78  0  0  0  0            999 V2000
    1.2199    3.4522    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.1011    2.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5834    1.3108    1.8996 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0369    0.8517    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.4990   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.0630   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.7369   -2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0201   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -0.6514   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.2203    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.7609   -0.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0159   -4.1257    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -3.0137    5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5767   -5.2480    5.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -4.8550    6.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
    1.2199    3.4522    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.1011    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.3108    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    0.8517    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.4990   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.0630   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.7369   -2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0201   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1790    0.9832   -3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0
 20 18  1  0
  3  2  1  0
 28 30  1  0
  2  1  1  0
 12 11  1  0
 17 58  1  0
 14 56  1  0
 12 55  1  0
 32 69  1  0
 26 61  1  0
 16 57  1  0
 19 59  1  0
 25 60  1  0
 28 62  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 29 63  1  0
 38 72  1  0
 35 70  1  0
 11 54  1  0
 10 53  1  0
  5 51  1  0
 37 71  1  0
 40 73  1  0
  7 52  1  0
  3 49  1  0
  3 50  1  0
  2 47  1  0
  2 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306202101393D          

 73 78  0  0  0  0            999 V2000
    1.2199    3.4522    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.1011    2.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5834    1.3108    1.8996 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0369    0.8517    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.4990   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.0630   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.7369   -2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0201   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -0.6514   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.2203    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.7609   -0.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8935   -1.2942   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3930   -0.0600   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.1598   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    0.9832   -3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.9119   -4.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    2.2350   -2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.3438   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    3.6036   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118    1.2026   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    1.3108    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.4139    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0841    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    0.1643    3.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.3509    3.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.9905    3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -2.2531    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -3.4995    4.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6063   -4.5755    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -3.8706    4.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4656   -5.0546    5.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.3255    1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -1.1655    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -2.4887   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -3.7758   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -4.4184   -3.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -5.6611   -3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -3.8051   -4.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -2.5345   -4.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.9805   -5.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -1.8803   -3.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.5530   -3.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.0670   -4.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    3.9972    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.3418    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    4.0625    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.5181    2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    2.2702    3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    0.4241    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    1.9076    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    2.3406   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    1.3733   -3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.7208    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -2.5210   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.0912   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.1304   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.0007   -4.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    3.1205   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    3.5446    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    2.0795    3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.8960    5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -3.3220    5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -5.2529    4.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -4.1257    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -3.0137    5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -5.9649    5.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -5.2480    5.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -4.8550    6.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.3082    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -4.2855   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -6.0091   -4.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -4.2930   -5.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.0778   -5.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0  0  0  0
 30 31  1  0  0  0  0
 23 33  2  0  0  0  0
 28 29  1  0  0  0  0
 20 13  2  0  0  0  0
 33 32  1  0  0  0  0
 38 36  2  0  0  0  0
 36 35  1  0  0  0  0
 35 34  2  0  0  0  0
 32 27  2  0  0  0  0
 41 39  2  0  0  0  0
 39 38  1  0  0  0  0
 41 34  1  0  0  0  0
 15 14  2  0  0  0  0
 27 26  1  0  0  0  0
 14 13  1  0  0  0  0
 26 24  2  0  0  0  0
 41 42  1  0  0  0  0
 34 11  1  0  0  0  0
 11  9  1  0  0  0  0
  8 42  1  0  0  0  0
 24 23  1  0  0  0  0
 17 15  1  0  0  0  0
  8  9  2  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 10  4  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 13 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
 21 22  2  0  0  0  0
 36 37  1  0  0  0  0
 12 33  1  0  0  0  0
 39 40  1  0  0  0  0
 24 25  1  0  0  0  0
 42 43  2  0  0  0  0
 23 21  1  0  0  0  0
  6  7  1  0  0  0  0
 27 28  1  0  0  0  0
  4  3  1  0  0  0  0
 20 18  1  0  0  0  0
  3  2  1  0  0  0  0
 28 30  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 17 58  1  0  0  0  0
 14 56  1  0  0  0  0
 12 55  1  0  0  0  0
 32 69  1  0  0  0  0
 26 61  1  0  0  0  0
 16 57  1  0  0  0  0
 19 59  1  0  0  0  0
 25 60  1  0  0  0  0
 28 62  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 29 63  1  0  0  0  0
 38 72  1  0  0  0  0
 35 70  1  0  0  0  0
 11 54  1  0  0  0  0
 10 53  1  0  0  0  0
  5 51  1  0  0  0  0
 37 71  1  0  0  0  0
 40 73  1  0  0  0  0
  7 52  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C1=C(C([H])=C(C([H])=C1O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@]2([H])[C@@]1([H])C2=C([H])C(O[H])=C([H])C(O[H])=C2C(=O)C2=C1C([H])=C(C([H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O9/c1-3-5-14-6-18-27(20-10-16(35)12-25(40)31(20)33(42)29(18)23(38)7-14)28-19-8-15(22(37)4-2)9-24(39)30(19)34(43)32-21(28)11-17(36)13-26(32)41/h6-13,22,27-28,35-41H,3-5H2,1-2H3/t22-,27+,28-/m0/s1

> <INCHI_KEY>
HNVAUIAUYIAJAJ-ZGOJTZKKSA-N

> <FORMULA>
C34H30O9

> <MOLECULAR_WEIGHT>
582.605

> <EXACT_MASS>
582.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.82389173150824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,9'R)-2,2',4,4',5,5'-hexahydroxy-7-[(1S)-1-hydroxypropyl]-7'-propyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
8.676383530333332

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.005321963820505

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.499003435563004

> <JCHEM_PKA_STRONGEST_BASIC>
-5.330031335299579

> <JCHEM_POLAR_SURFACE_AREA>
175.74999999999997

> <JCHEM_REFRACTIVITY>
160.60569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,9'R)-2,2',4,4',5,5'-hexahydroxy-7-[(1S)-1-hydroxypropyl]-7'-propyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
    1.2199    3.4522    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.1011    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.3108    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    0.8517    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.4990   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.0630   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.7369   -2.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0201   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -0.6514   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.2203    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.7609   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -1.2942   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -0.0600   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.1598   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    0.9832   -3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.9119   -4.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    2.2350   -2.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.3438   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    3.6036   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118    1.2026   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    1.3108    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.4139    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.0841    1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    0.1643    3.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.3509    3.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.9905    3.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -2.2531    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -3.4995    4.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -4.5755    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -3.8706    4.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -5.0546    5.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.3255    1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -1.1655    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -2.4887   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -3.7758   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -4.4184   -3.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -5.6611   -3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -3.8051   -4.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -2.5345   -4.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.9805   -5.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -1.8803   -3.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.5530   -3.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.0670   -4.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    3.9972    2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.3418    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    4.0625    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.5181    2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    2.2702    3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    0.4241    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    1.9076    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    2.3406   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    1.3733   -3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.7208    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -2.5210   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.0912   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4224    3.1205   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    3.5446    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    2.0795    3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       1.220   3.452   2.138  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.578   2.101   2.741  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.583   1.311   1.900  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.037   0.852   0.569  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.419   1.499  -0.611  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.932   1.063  -1.838  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.381   1.737  -2.942  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.046  -0.020  -1.908  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.606  -0.651  -0.734  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.134  -0.220   0.498  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.438  -1.761  -0.777  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.894  -1.294  -0.344  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.393  -0.060  -1.086  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.820  -0.160  -2.424  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.179   0.983  -3.135  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.570   0.912  -4.439  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.144   2.235  -2.538  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.769   2.344  -1.204  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.786   3.604  -0.668  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.412   1.203  -0.469  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.129   1.311   0.978  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.014   2.414   1.510  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.065   0.084   1.799  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.084   0.164   3.197  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.117   1.351   3.880  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.065  -0.991   3.975  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.027  -2.253   3.369  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.988  -3.499   4.231  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.606  -4.575   3.527  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.545  -3.871   4.592  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.466  -5.055   5.547  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.989  -2.325   1.967  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.001  -1.165   1.169  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.474  -2.489  -2.115  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.034  -3.776  -2.194  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.151  -4.418  -3.423  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.710  -5.661  -3.433  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.727  -3.805  -4.594  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.162  -2.535  -4.526  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.225  -1.980  -5.717  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.016  -1.880  -3.293  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.630  -0.553  -3.222  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.872   0.067  -4.256  0.00  0.00           O+0
HETATM   44  H   UNK     0       0.551   3.997   2.812  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.708   3.342   1.178  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.115   4.063   1.984  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.664   1.518   2.893  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.013   2.270   3.733  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.903   0.424   2.462  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.492   1.908   1.748  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.107   2.341  -0.583  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.919   1.373  -3.729  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.846  -0.721   1.422  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.082  -2.521  -0.064  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.609  -2.091  -0.598  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.873  -1.130  -2.910  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.470   0.001  -4.760  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.422   3.120  -3.102  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.464   3.545   0.259  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.078   2.079   3.220  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.082  -0.896   5.059  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.582  -3.322   5.137  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.836  -5.253   4.185  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.016  -4.126   3.684  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.039  -3.014   5.054  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.864  -5.965   5.089  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.577  -5.248   5.820  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.026  -4.855   6.466  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.950  -3.308   1.496  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.392  -4.285  -1.301  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.688  -6.009  -4.341  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.823  -4.293  -5.559  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.573  -1.078  -5.535  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47   48                                             
CONECT    3    4    2   49   50                                             
CONECT    4   10    5    3                                                  
CONECT    5    4    6   51                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   52                                                       
CONECT    8   42    9    6                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9    4   53                                                  
CONECT   11   34    9   12   54                                             
CONECT   12   13   33   11   55                                             
CONECT   13   20   14   12                                                  
CONECT   14   15   13   56                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   57                                                       
CONECT   17   18   15   58                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   59                                                       
CONECT   20   13   21   18                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   33   24   21                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   60                                                       
CONECT   26   27   24   61                                                  
CONECT   27   32   26   28                                                  
CONECT   28   29   27   30   62                                             
CONECT   29   28   63                                                       
CONECT   30   31   28   64   65                                             
CONECT   31   30   66   67   68                                             
CONECT   32   33   27   69                                                  
CONECT   33   23   32   12                                                  
CONECT   34   35   41   11                                                  
CONECT   35   36   34   70                                                  
CONECT   36   38   35   37                                                  
CONECT   37   36   71                                                       
CONECT   38   36   39   72                                                  
CONECT   39   41   38   40                                                  
CONECT   40   39   73                                                       
CONECT   41   39   34   42                                                  
CONECT   42   41    8   43                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   40                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
    1.2199    3.4522    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.1011    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0461   -0.0201   -1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -0.6514   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.2203    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.7609   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1513   -4.4184   -3.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1622   -2.5345   -4.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.9805   -5.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -1.8803   -3.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8718    0.0670   -4.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7076    3.3418    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    4.0625    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    1.5181    2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4695    0.0007   -4.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    3.1205   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    3.5446    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    2.0795    3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -0.8960    5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -3.3220    5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -5.2529    4.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -4.1257    3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -3.0137    5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -5.9649    5.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -5.2480    5.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -4.8550    6.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.3082    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -4.2855   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -6.0091   -4.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -4.2930   -5.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.0778   -5.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 30 31  1  0
 23 33  2  0
 28 29  1  0
 20 13  2  0
 33 32  1  0
 38 36  2  0
 36 35  1  0
 35 34  2  0
 32 27  2  0
 41 39  2  0
 39 38  1  0
 41 34  1  0
 15 14  2  0
 27 26  1  0
 14 13  1  0
 26 24  2  0
 41 42  1  0
 34 11  1  0
 11  9  1  0
  8 42  1  0
 24 23  1  0
 17 15  1  0
  8  9  2  0
 15 16  1  0
  9 10  1  0
 20 21  1  0
 10  4  2  0
 18 19  1  0
  4  5  1  0
 13 12  1  0
  5  6  2  0
  6  8  1  0
 21 22  2  0
 36 37  1  0
 12 33  1  0
 39 40  1  0
 24 25  1  0
 42 43  2  0
 23 21  1  0
  6  7  1  0
 27 28  1  0
  4  3  1  0
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  3  2  1  0
 28 30  1  0
  2  1  1  0
 12 11  1  0
 17 58  1  0
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 12 55  1  0
 32 69  1  0
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  5 51  1  0
 37 71  1  0
 40 73  1  0
  7 52  1  0
  3 49  1  0
  3 50  1  0
  2 47  1  0
  2 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀O₉

Average Mass

582.6050 Da

Monoisotopic Mass

582.18898 Da

IUPAC Name

(9S,9'R)-2,2',4,4',5,5'-hexahydroxy-7-[(1S)-1-hydroxypropyl]-7'-propyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

Traditional Name

(9S,9'R)-2,2',4,4',5,5'-hexahydroxy-7-[(1S)-1-hydroxypropyl]-7'-propyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C1=C(C([H])=C(C([H])=C1O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@]2([H])[C@@]1([H])C2=C([H])C(O[H])=C([H])C(O[H])=C2C(=O)C2=C1C([H])=C(C([H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H30O9/c1-3-5-14-6-18-27(20-10-16(35)12-25(40)31(20)33(42)29(18)23(38)7-14)28-19-8-15(22(37)4-2)9-24(39)30(19)34(43)32-21(28)11-17(36)13-26(32)41/h6-13,22,27-28,35-41H,3-5H2,1-2H3/t22-,27+,28-/m0/s1

InChI Key

HNVAUIAUYIAJAJ-ZGOJTZKKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Dichrometra palmata	LOTUS Database	35616633
Himerometra magnipinna	JEOL database	Shao, N., et al, J. Nat. Prod. 70, 869 (2007)
Himerometra robustipinna	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.47	ALOGPS
logP	8.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	175.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	160.61 m³·mol⁻¹	ChemAxon
Polarizability	59.82 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	No	ChemAxon

External Links

Not Available

References

General References

Shao, N., et al. (2007). Shao, N., et al, J. Nat. Prod. 70, 869 (2007). J. Nat. Prod..

Showing NP-Card for crinemodin-rhodoptilometrin bianthrone (NP0032983)

MOL for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

3D MOL for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

3D SDF for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

3D-SDF for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

PDB for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

3D PDB for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

SMILES for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

INCHI for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

Structure for NP0032983 (crinemodin-rhodoptilometrin bianthrone)

3D Structure for NP0032983 (crinemodin-rhodoptilometrin bianthrone)