NP-MRD: Showing NP-Card for (7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0193282)

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Record Information

Version

2.0

Created at

2022-09-04 10:41:10 UTC

Updated at

2024-09-12 20:29:36 UTC

NP-MRD ID

NP0193282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

Description

30-Di-(O-methyl)actamycin25 belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on 30-di-(O-methyl)actamycin25.

Structure

MOL SDF PDB SMILES InChI

NP0023903
  Mrv2104 05272322193D          

101103  0  0  0  0            999 V2000
   -0.6562   -1.3719   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.8313   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -1.8467    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.9762    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -4.2411   -0.1433 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2819   -4.6962    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -4.9678    1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -4.8782   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -5.5382   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.4871    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -3.7887    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -3.3543    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -3.5306    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -2.9060    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -3.1046    0.6067 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4375   -3.5323    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -1.8276   -0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3177   -1.8184   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -1.7392   -1.5674 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4911    0.1022   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.1687   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.3109   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    1.6453   -0.6731 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8597    2.1523   -1.9526 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8513    2.5388   -2.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039    3.3698   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    3.4213   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    4.6230   -1.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5417    5.9775   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    4.3823   -1.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5052    5.2441   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    4.5597    0.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5602    3.4505    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3687    1.8471    3.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    0.4524    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    0.3215    2.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132    1.2904    3.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800   -0.8091    2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0749   -0.6037    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7706   -2.8095    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0689   -2.2253    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -3.9386   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -4.3934    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -2.7190    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920   -3.8343    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -0.9409    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898   -0.9286   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -2.7057   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -1.0506   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    2.1810   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    1.0667   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    1.0955   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -0.5493   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    2.3783   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.5117    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3416   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    2.8532   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    4.2508   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6631    4.6809   -2.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    6.0477   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    6.7957   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    6.1513   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    3.3592   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    5.0473   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    4.5020    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    6.0168    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    6.0150    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    6.7436    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    3.1792    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    2.2713   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613    3.9867    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346    2.8218    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    1.7200    4.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5861   -0.1428    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6983   -2.7614    1.8152 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
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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M  END

NP0023903
  Mrv2104 05272322193D          

101103  0  0  0  0            999 V2000
   -0.6562   -1.3719   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.8313   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -1.8467    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.9762    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -4.2411   -0.1433 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2819   -4.6962    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -4.9678    1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -4.8782   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -5.5382   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.4871    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -3.7887    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5514    0.4524    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    0.3215    2.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132    1.2904    3.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800   -0.8091    2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9050   -0.9240    3.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -1.8521    1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -1.7605    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.6037    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.5601    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.4994    0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -2.9414    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -3.9060    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.4849   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -1.9730   -2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -0.3140   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5912   -5.8164   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -4.8686   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9579   -4.6606   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3920   -3.8343    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -0.9409    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898   -0.9286   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -2.7057   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -1.0506   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    2.1810   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    1.0667   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    1.0955   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -0.5493   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    2.3783   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.5117    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3416   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    2.8532   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    4.2508   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0342    6.0477   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4296    1.7200    4.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3774   -1.8928    3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5861   -0.1428    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -0.8279    4.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983   -2.7614    1.8152 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
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  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  5 56  1  0  0  0  0
  9 57  1  0  0  0  0
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 45 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])\C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C3=O

> <INCHI_IDENTIFIER>
InChI=1/C41H49NO10/c1-21-12-10-9-11-13-24(4)41(51)42-34-38(49)29-19-27(7)37(48)33(32(29)39(50)40(34)52-8)36(47)26(6)18-25(5)35(46)23(3)15-17-28(43)16-14-22(2)31(45)20-30(21)44/h9-15,17-19,21,23,25,28,30,35,43-44,46,48H,16,20H2,1-8H3,(H,42,51)/b11-9-,12-10+,17-15+,22-14+,24-13-,26-18+/t21-,23-,25-,28-,30-,35-/s2

> <INCHI_KEY>
AWDFLSTVICEQJQ-FSJLFPHMNA-N

> <FORMULA>
C41H49NO10

> <MOLECULAR_WEIGHT>
715.84

> <EXACT_MASS>
715.335646782

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.23486318131506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <JCHEM_LOGP>
4.825729411666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.3406608937176

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.414190400847081

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7502489337177518

> <JCHEM_POLAR_SURFACE_AREA>
187.52999999999997

> <JCHEM_REFRACTIVITY>
207.5217000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0023903                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.656  -1.372  -1.459  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.842  -1.831  -0.122  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.180  -1.847   0.233  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.906  -2.976   0.212  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.412  -4.241  -0.143  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.282  -4.696   0.506  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.289  -4.968   1.703  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.092  -4.878  -0.376  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.341  -5.538  -1.699  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.142  -4.487   0.005  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.497  -3.789   1.225  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.713  -3.354   1.594  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.963  -3.531   0.894  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.089  -2.906   1.272  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.433  -3.105   0.607  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.438  -3.532   1.688  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.888  -1.828  -0.152  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.318  -1.818  -0.272  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.316  -1.739  -1.567  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.863  -1.321  -1.645  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.004  -2.121  -2.028  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.491   0.102  -1.311  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.509   1.169  -1.581  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.221   0.311  -0.911  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.550   1.645  -0.673  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.860   2.152  -1.953  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.851   2.539  -2.906  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.004   3.370  -1.734  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.305   3.421  -2.039  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.230   4.623  -1.989  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.542   5.978  -1.786  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.422   4.382  -1.015  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.505   5.244  -1.391  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.076   4.560   0.495  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.505   5.908   1.082  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.560   3.450   1.412  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.709   2.746   1.420  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.912   2.966   0.560  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.784   1.682   2.471  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.369   1.847   3.615  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.551   0.452   2.203  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.774   0.322   2.888  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.213   1.290   3.756  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.580  -0.809   2.724  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.905  -0.924   3.421  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.105  -1.852   1.925  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.850  -1.761   1.300  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.075  -0.604   1.408  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.780  -0.560   0.698  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.211   0.499   0.474  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.346  -2.941   0.577  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.067  -3.906   0.336  0.00  0.00           O+0
HETATM   53  H   UNK     0       0.402  -1.485  -1.711  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.238  -1.973  -2.167  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.917  -0.314  -1.560  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.171  -4.905   0.033  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.591  -5.816  -2.203  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.891  -4.869  -2.367  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.926  -6.455  -1.566  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.958  -4.661  -0.693  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.682  -3.556   1.909  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.771  -2.809   2.535  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.987  -4.200   0.039  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.069  -2.225   2.121  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.375  -3.939  -0.105  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.061  -4.393   2.255  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.634  -2.719   2.397  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.392  -3.834   1.241  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.620  -0.941   0.435  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.590  -0.929  -0.555  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.424  -2.706  -2.077  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.908  -1.051  -2.182  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.118   2.181  -1.451  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.364   1.067  -0.905  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.869   1.095  -2.614  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.559  -0.549  -0.792  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.274   2.378  -0.304  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.811   1.512   0.127  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.272   1.342  -2.401  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.372   2.853  -3.692  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.522   4.251  -1.362  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.777   2.511  -2.413  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.663   4.681  -2.999  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.034   6.048  -0.819  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.267   6.796  -1.847  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.208   6.151  -2.566  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.778   3.359  -1.189  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.734   5.047  -2.316  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.983   4.502   0.580  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.595   6.017   1.097  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.153   6.015   2.115  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.095   6.744   0.508  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.806   3.179   2.156  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.916   2.271  -0.285  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.961   3.987   0.177  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.835   2.822   1.131  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.430   1.720   4.162  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.377  -1.893   3.229  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.586  -0.143   3.067  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.774  -0.828   4.504  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.698  -2.761   1.815  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5   51                                                  
CONECT    5    4    6   56                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   57   58   59                                             
CONECT   10    8   11   60                                                  
CONECT   11   10   12   61                                                  
CONECT   12   11   13   62                                                  
CONECT   13   12   14   63                                                  
CONECT   14   13   15   64                                                  
CONECT   15   14   16   17   65                                             
CONECT   16   15   66   67   68                                             
CONECT   17   15   18   19   69                                             
CONECT   18   17   70                                                       
CONECT   19   17   20   71   72                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   73   74   75                                             
CONECT   24   22   25   76                                                  
CONECT   25   24   26   77   78                                             
CONECT   26   25   27   28   79                                             
CONECT   27   26   80                                                       
CONECT   28   26   29   81                                                  
CONECT   29   28   30   82                                                  
CONECT   30   29   31   32   83                                             
CONECT   31   30   84   85   86                                             
CONECT   32   30   33   34   87                                             
CONECT   33   32   88                                                       
CONECT   34   32   35   36   89                                             
CONECT   35   34   90   91   92                                             
CONECT   36   34   37   93                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   94   95   96                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   97                                                       
CONECT   44   42   45   46                                                  
CONECT   45   44   98   99  100                                             
CONECT   46   44   47  101                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   41                                                  
CONECT   49   48   50    3                                                  
CONECT   50   49                                                            
CONECT   51   47   52    4                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    5                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   43                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₉NO₁₀

Average Mass

715.8400 Da

Monoisotopic Mass

715.33565 Da

IUPAC Name

(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])\C([H])([H])[C@]([H])(O[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C3=O

InChI Identifier

InChI=1/C41H49NO10/c1-21-12-10-9-11-13-24(4)41(51)42-34-38(49)29-19-27(7)37(48)33(32(29)39(50)40(34)52-8)36(47)26(6)18-25(5)35(46)23(3)15-17-28(43)16-14-22(2)31(45)20-30(21)44/h9-15,17-19,21,23,25,28,30,35,43-44,46,48H,16,20H2,1-8H3,(H,42,51)/b11-9-,12-10+,17-15+,22-14+,24-13-,26-18+/t21-,23-,25-,28-,30-,35-/s2

InChI Key

AWDFLSTVICEQJQ-FSJLFPHMNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Vinylogous ester
Vinylogous acid
Cyclic carboximidic acid
Cyclic ketone
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.83	ChemAxon
pKa (Strongest Acidic)	5.41	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	207.52 m³·mol⁻¹	ChemAxon
Polarizability	78.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0193282)

MOL for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D MOL for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D SDF for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D-SDF for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

PDB for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D PDB for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

SMILES for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

INCHI for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

Structure for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D Structure for NP0193282 ((7e,9s,10s,11s,12e,14s,16e,20s,21s,22e,24z,26z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)