NP-MRD: Showing NP-Card for Alterporriol P (NP0010590)

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Record Information

Version

2.0

Created at

2021-01-05 20:03:24 UTC

Updated at

2021-07-15 17:06:31 UTC

NP-MRD ID

NP0010590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alterporriol P

Provided By

NPAtlas

Description

Alterporriol P is found in Alternaria sp. ZJ-2008003. Based on a literature review very few articles have been published on (5'R,6'R,7'R)-1',2,5',6',7',8-hexahydroxy-3',6-dimethoxy-3,6'-dimethyl-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10,10'-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107393D          

 70 75  0  0  0  0            999 V2000
    7.1109    4.4046   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    2.9766   -1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    2.2364   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    2.8348   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0922   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    2.6759    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.7204   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.0722   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    0.8746   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.3855   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943   -1.9481   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -2.2035   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -3.5796   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -4.3465   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -5.8292   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -3.7345    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -4.4908    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -2.3597    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.6800    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -1.3791    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -1.7172    2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.3928    4.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.7319    2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -0.3876    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.6839   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.3323   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.6190   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -0.2713   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -0.4856   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.4246   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.6939    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.2936    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    0.5417    2.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    1.3776    0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9629    2.3195    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    2.0427   -0.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5006    3.3405   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4635    2.3097    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    1.1064   -1.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9532   -0.0317   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.8051   -1.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6623   -1.5498   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -0.0900   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.4000    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    4.8024   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    4.7377   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    4.7638   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    3.9093   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    3.6783    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.3823   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -4.0693   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -6.1722    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -6.2096   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -6.2536   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -5.5019    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -1.8515    4.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.8601    4.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.3073    4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.5065    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.4971   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.6571    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    2.6887    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    3.9005   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    3.0680   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    3.9361    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269    3.1623    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9065    1.6266   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    0.0519   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.6363   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   -0.0854   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 18 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  9  3  1  0  0  0  0
 42 12  1  0  0  0  0
 43  7  1  0  0  0  0
 26 19  1  0  0  0  0
 41 30  1  0  0  0  0
 32 24  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  6 49  1  0  0  0  0
  9 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 17 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 27 60  1  0  0  0  0
 34 61  1  1  0  0  0
 35 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  6  0  0  0
 40 68  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(O[H])=C(C([H])=C3C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H])C1=C(OC([H])([H])[H])C([H])=C2C(=O)C3=C(C(=O)C2=C1O[H])C([H])([H])[C@@]([H])(O[H])[C@](O[H])(C([H])([H])[H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O12/c1-10-5-12-20(29(39)19-13(26(12)36)6-11(43-3)7-16(19)33)24(25(10)35)23-17(44-4)8-14-21(30(23)40)27(37)15-9-18(34)32(2,42)31(41)22(15)28(14)38/h5-8,18,31,33-35,40-42H,9H2,1-4H3/t18-,31-,32-/m1/s1

> <INCHI_KEY>
CKIZCIRWASRCGD-YSMSDFMNSA-N

> <FORMULA>
C32H26O12

> <MOLECULAR_WEIGHT>
602.548

> <EXACT_MASS>
602.142426277

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.64534697989169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5'R,6'R,7'R)-1',2,5',6',7',8-hexahydroxy-3',6-dimethoxy-3,6'-dimethyl-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10,10'-tetrone

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.7908572576666666

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4345667562505655

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.600172892109069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3108220417004866

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999995

> <JCHEM_REFRACTIVITY>
155.3134

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5'R,6'R,7'R)-1',2,5',6',7',8-hexahydroxy-3',6-dimethoxy-3,6'-dimethyl-7',8'-dihydro-5'H-[1,2'-bianthracene]-9,9',10,10'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
    7.1109    4.4046   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    2.9766   -1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    2.2364   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051    2.8348   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0922   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    2.6759    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.7204   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.0722   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434    0.8746   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.3855   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943   -1.9481   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -2.2035   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -3.5796   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -4.3465   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -5.8292   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -3.7345    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -4.4908    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -2.3597    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.6800    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -1.3791    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -1.7172    2.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.3928    4.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.7319    2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -0.3876    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.6839   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.3323   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.6190   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -0.2713   -1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -0.4856   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.4246   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.6939    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.2936    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    0.5417    2.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    1.3776    0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9629    2.3195    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630    2.0427   -0.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5006    3.3405   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4635    2.3097    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    1.1064   -1.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9532   -0.0317   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.8051   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.5498   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -0.0900   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.4000    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    4.8024   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    4.7377   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    4.7638   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    3.9093   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    3.6783    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    0.3823   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -4.0693   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -6.1722    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -6.2096   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -6.2536   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -5.5019    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -1.8515    4.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.8601    4.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.3073    4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.5065    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.4971   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274    0.6571    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    2.6887    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    3.9005   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    3.0680   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    3.9361    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269    3.1623    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9065    1.6266   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    0.0519   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.6363   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   -0.0854   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
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 31 34  1  0
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  9  3  1  0
 42 12  1  0
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 41 30  1  0
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  1 46  1  0
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  6 49  1  0
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 38 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  0
 41 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.111   4.405  -1.156  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.157   2.977  -1.207  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.008   2.236  -0.921  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.805   2.835  -0.585  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.669   2.092  -0.303  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.467   2.676   0.033  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.760   0.720  -0.364  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.953   0.072  -0.699  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.043   0.875  -0.967  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.029  -1.385  -0.758  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.094  -1.948  -1.057  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.838  -2.204  -0.464  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.936  -3.580  -0.527  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.813  -4.346  -0.249  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.816  -5.829  -0.290  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.630  -3.735   0.082  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.504  -4.491   0.361  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.559  -2.360   0.138  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.331  -1.680   0.482  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.029  -1.379   1.782  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.901  -1.717   2.850  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.559  -1.393   4.181  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.138  -0.732   2.128  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.009  -0.388   1.121  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.724  -0.684  -0.219  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.548  -1.332  -0.530  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.278  -1.619  -1.852  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.720  -0.271  -1.195  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.565  -0.486  -2.406  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.976   0.425  -0.827  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.227   0.694   0.429  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.241   0.294   1.467  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.457   0.542   2.699  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.433   1.378   0.962  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.963   2.320   1.897  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.163   2.043  -0.160  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.501   3.341  -0.567  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.463   2.310   0.279  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.270   1.106  -1.348  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.953  -0.032  -0.942  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.930   0.805  -1.928  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.662  -1.550  -0.134  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.583  -0.090  -0.073  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.464   0.400   0.237  0.00  0.00           O+0
HETATM   45  H   UNK     0       6.528   4.802  -2.025  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.168   4.738  -1.170  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.611   4.764  -0.226  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.747   3.909  -0.541  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.357   3.678   0.089  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.983   0.382  -1.230  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.864  -4.069  -0.787  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.545  -6.172   0.736  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.023  -6.210  -0.964  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.806  -6.254  -0.513  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.495  -5.502   0.336  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.249  -1.851   4.909  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.445  -1.860   4.406  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.420  -0.307   4.332  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.348  -0.506   3.178  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.688  -1.497  -2.693  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.127   0.657   1.446  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.089   2.689   1.607  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.108   3.901  -1.292  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.544   3.068  -1.083  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.204   3.936   0.311  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.527   3.162   0.784  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.907   1.627  -2.101  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.373   0.052  -0.054  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.541   1.636  -2.533  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.057  -0.085  -2.603  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   49                                                       
CONECT    7    5    8   43                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   50                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   42                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   52   53   54                                             
CONECT   16   14   17   18                                                  
CONECT   17   16   55                                                       
CONECT   18   16   19   42                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   56   57   58                                             
CONECT   23   20   24   59                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27   19                                                  
CONECT   27   26   60                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33   24                                                  
CONECT   33   32                                                            
CONECT   34   31   35   36   61                                             
CONECT   35   34   62                                                       
CONECT   36   34   37   38   39                                             
CONECT   37   36   63   64   65                                             
CONECT   38   36   66                                                       
CONECT   39   36   40   41   67                                             
CONECT   40   39   68                                                       
CONECT   41   39   30   69   70                                             
CONECT   42   18   43   12                                                  
CONECT   43   42   44    7                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    9                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   37                                                            
CONECT   64   37                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   41                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

RDKit          3D

70 75  0  0  0  0  0  0  0  0999 V2000
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    4.8051    2.8348   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0922   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    2.6759    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0434    0.8746   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.3855   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943   -1.9481   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -2.2035   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -3.5796   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -4.3465   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -5.8292   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4635    2.3097    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9532   -0.0317   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.8051   -1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.5498   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4640    0.4000    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    4.8024   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4451   -1.8601    4.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3481   -0.5065    3.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -1.4971   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0887    2.6887    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5444    3.0680   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0572   -0.0854   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
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 31 32  1  0
 32 33  2  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  1
 36 39  1  0
 39 40  1  0
 39 41  1  0
 18 42  2  0
 42 43  1  0
 43 44  2  0
  9  3  1  0
 42 12  1  0
 43  7  1  0
 26 19  1  0
 41 30  1  0
 32 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  6 49  1  0
  9 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 27 60  1  0
 34 61  1  1
 35 62  1  0
 37 63  1  0
 37 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  6
 40 68  1  0
 41 69  1  0
 41 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₁₂

Average Mass

602.5480 Da

Monoisotopic Mass

602.14243 Da

IUPAC Name

(5'R,6'R,7'R)-1',2,5',6',7',8-hexahydroxy-3',6-dimethoxy-3,6'-dimethyl-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10,10'-tetrone

Traditional Name

(5'R,6'R,7'R)-1',2,5',6',7',8-hexahydroxy-3',6-dimethoxy-3,6'-dimethyl-7',8'-dihydro-5'H-[1,2'-bianthracene]-9,9',10,10'-tetrone

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(C(O)=C(C)C=C3C(=O)C2=C1)C1=C(OC)C=C2C(=O)C3=C(C[C@@H](O)[C@@](C)(O)[C@@H]3O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C32H26O12/c1-10-5-12-20(29(39)19-13(26(12)36)6-11(43-3)7-16(19)33)24(25(10)35)23-17(44-4)8-14-21(30(23)40)27(37)15-9-18(34)32(2,42)31(41)22(15)28(14)38/h5-8,18,31,33-35,40-42H,9H2,1-4H3/t18-,31-,32-/m1/s1

InChI Key

CKIZCIRWASRCGD-YSMSDFMNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria sp. ZJ-2008003	NPAtlas	22276679

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	3.5	ALOGPS
logP	2.79	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	155.31 m³·mol⁻¹	ChemAxon
Polarizability	60.65 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

NPAtlas ID

NPA007438

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28502062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57332380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Alterporriol P (NP0010590)

MOL for NP0010590 (Alterporriol P)

3D MOL for NP0010590 (Alterporriol P)

3D SDF for NP0010590 (Alterporriol P)

3D-SDF for NP0010590 (Alterporriol P)

PDB for NP0010590 (Alterporriol P)

3D PDB for NP0010590 (Alterporriol P)

SMILES for NP0010590 (Alterporriol P)

INCHI for NP0010590 (Alterporriol P)

Structure for NP0010590 (Alterporriol P)

3D Structure for NP0010590 (Alterporriol P)