NP-MRD: Showing NP-Card for acremoxanthone B (NP0038106)

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Record Information

Version

2.0

Created at

2021-06-20 20:53:04 UTC

Updated at

2021-06-30 00:10:42 UTC

NP-MRD ID

NP0038106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acremoxanthone B

Provided By

JEOL Database JEOL Logo

Description

acremoxanthone B is found in Acremonium sp. BCC 31806. acremoxanthone B was first documented in 2009 (Isaka, M., et al.). Based on a literature review very few articles have been published on methyl (1S,17S,19S,27S)-27-(acetyloxy)-10,15,19,22-tetrahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]Nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122533D          

 69 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122533D          

 69 75  0  0  0  0            999 V2000
    1.6059    2.6069    7.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    3.3488    6.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.6611    6.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    5.2735    7.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    5.3438    5.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    6.4735    6.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    7.0324    7.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    7.0896    5.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    6.5898    4.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    5.4964    3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    5.0908    2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    3.9846    2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    3.5374    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    2.4217    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    1.7474    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    2.2221    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    1.5698    2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    3.3287    2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    3.8407    3.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    3.4206    4.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    4.8898    4.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.5072    0.0510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0286    0.8674   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.0925   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    0.8692   -2.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8537    2.0480   -1.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1778    0.8195   -3.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9019    1.9954   -4.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.9563   -4.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    4.0628   -5.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    2.9390   -3.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -0.4033   -4.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.3987   -5.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.5067   -6.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -1.4846   -7.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.6544   -5.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -2.6872   -4.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -3.8590   -4.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.5753   -3.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.6449   -2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.6348   -1.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.5004   -1.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8381   -0.7504   -0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.5093   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -1.2282    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.9425    8.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    2.7009    7.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.5533    7.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    6.6877    7.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    7.9542    6.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    7.0640    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    4.0687    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.0465    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.0242    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    1.0120   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.4210   -3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    1.8657   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.9674   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    0.7694   -3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    3.6656   -6.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    4.8077   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    4.5437   -4.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    0.4821   -6.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.8257   -7.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -2.1334   -8.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -0.4737   -8.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -3.5349   -6.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -3.7539   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.4566   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 25  1  0  0  0  0
 29 31  2  0  0  0  0
 25 26  1  0  0  0  0
 25 24  1  6  0  0  0
 13 12  2  0  0  0  0
 34 33  2  0  0  0  0
 18 16  2  0  0  0  0
 24 23  2  0  0  0  0
 16 15  1  0  0  0  0
 39 32  2  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 33 32  1  0  0  0  0
 18 12  1  0  0  0  0
 22 44  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 44 42  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 32 27  1  0  0  0  0
 44 45  2  0  0  0  0
 21 10  2  0  0  0  0
 27 25  1  0  0  0  0
 10  9  1  0  0  0  0
 40 41  2  0  0  0  0
  9  8  2  0  0  0  0
 36 34  1  0  0  0  0
  8  6  1  0  0  0  0
 37 38  1  0  0  0  0
  6  5  2  0  0  0  0
  5 21  1  0  0  0  0
 42 40  1  0  0  0  0
 19 20  2  0  0  0  0
 34 35  1  0  0  0  0
  6  7  1  0  0  0  0
 40 39  1  0  0  0  0
  5  3  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  1  0  0  0  0
 39 37  1  0  0  0  0
  3  4  2  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 37 36  2  0  0  0  0
 16 17  1  0  0  0  0
 22 15  1  0  0  0  0
 26 14  1  0  0  0  0
 29 30  1  0  0  0  0
 42 43  1  1  0  0  0
 36 67  1  0  0  0  0
 33 63  1  0  0  0  0
 27 59  1  1  0  0  0
 24 56  1  0  0  0  0
 23 55  1  0  0  0  0
 22 54  1  1  0  0  0
 38 68  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 13 52  1  0  0  0  0
  9 51  1  0  0  0  0
  8 50  1  0  0  0  0
  7 49  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 17 53  1  0  0  0  0
 43 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C2=C1C(=O)[C@@]1(O[H])C(=O)[C@@]3([H])C([H])=C([H])[C@@]1(C([H])([H])C1=C3C(O[H])=C3C(=O)C4=C(OC3=C1[H])C([H])=C([H])C(O[H])=C4C(=O)OC([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H24O12/c1-12-8-16-22(18(36)9-12)29(40)33(42)28(39)15-6-7-32(33,30(16)44-13(2)34)11-14-10-20-25(26(37)21(14)15)27(38)24-19(45-20)5-4-17(35)23(24)31(41)43-3/h4-10,15,30,35-37,42H,11H2,1-3H3/t15-,30-,32+,33-/m0/s1

> <INCHI_KEY>
VRQUJZAGFXYPRL-ANEXYUGUSA-N

> <FORMULA>
C33H24O12

> <MOLECULAR_WEIGHT>
612.543

> <EXACT_MASS>
612.126776213

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
61.4825038076171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,17S,19S,27S)-27-(acetyloxy)-10,15,19,22-tetrahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
5.406601578000001

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.597462979813486

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.894287517508847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.758304160862226

> <JCHEM_POLAR_SURFACE_AREA>
193.95999999999995

> <JCHEM_REFRACTIVITY>
155.9685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,17S,19S,27S)-27-(acetyloxy)-10,15,19,22-tetrahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 75  0  0  0  0  0  0  0  0999 V2000
    1.6059    2.6069    7.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    3.3488    6.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.6611    6.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    5.2735    7.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    5.3438    5.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    6.4735    6.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    7.0324    7.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    7.0896    5.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    6.5898    4.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    5.4964    3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    5.0908    2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    3.9846    2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    3.5374    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790    2.4217    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    1.7474    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    2.2221    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    1.5698    2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    3.3287    2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    3.8407    3.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    3.4206    4.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    4.8898    4.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.5072    0.0510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0286    0.8674   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.0925   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    0.8692   -2.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8537    2.0480   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    0.8195   -3.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9019    1.9954   -4.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.9563   -4.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    4.0628   -5.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    2.9390   -3.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -0.4033   -4.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.3987   -5.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.5067   -6.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -1.4846   -7.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -2.6544   -5.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -2.6872   -4.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -3.8590   -4.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.5753   -3.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.6449   -2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -2.6348   -1.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.5004   -1.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8381   -0.7504   -0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.5093   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -1.2282    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.9425    8.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    2.7009    7.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.5533    7.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    6.6877    7.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    7.9542    6.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    7.0640    3.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    4.0687    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    2.0465    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.0242    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    1.0120   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    1.4210   -3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    1.8657   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.9674   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    0.7694   -3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    3.6656   -6.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    4.8077   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    4.5437   -4.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    0.4821   -6.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.8257   -7.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -2.1334   -8.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -0.4737   -8.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -3.5349   -6.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -3.7539   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.4566   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 25  1  0
 29 31  2  0
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 13 12  2  0
 34 33  2  0
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 17 53  1  0
 43 69  1  0
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       1.606   2.607   7.660  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.744   3.349   6.797  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.060   4.661   6.704  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.889   5.274   7.361  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.093   5.344   5.832  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.556   6.473   6.353  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.236   7.032   7.562  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.584   7.090   5.645  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.963   6.590   4.401  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.288   5.496   3.850  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.728   5.091   2.613  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.148   3.985   2.047  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.706   3.537   0.848  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.179   2.422   0.168  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.064   1.747   0.725  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.501   2.222   1.921  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.603   1.570   2.411  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.049   3.329   2.581  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.513   3.841   3.838  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.597   3.421   4.226  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.240   4.890   4.548  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.497   0.507   0.051  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.029   0.867  -1.319  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.169   1.093  -2.324  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.319   0.869  -2.046  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.854   2.048  -1.153  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.178   0.820  -3.356  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.902   1.995  -4.158  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.862   2.956  -4.206  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.433   4.063  -5.120  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.914   2.939  -3.587  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.909  -0.403  -4.218  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.279  -0.399  -5.579  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.050  -1.507  -6.406  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.474  -1.485  -7.845  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.476  -2.654  -5.858  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.129  -2.687  -4.510  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.576  -3.859  -4.066  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.354  -1.575  -3.683  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.011  -1.645  -2.241  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.408  -2.635  -1.827  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.468  -0.500  -1.332  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.838  -0.750  -0.993  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.646  -0.509  -0.040  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.976  -1.228   0.910  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.488   2.942   8.694  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.648   2.701   7.338  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.320   1.553   7.601  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.635   6.688   7.857  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.092   7.954   6.066  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.775   7.064   3.854  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.563   4.069   0.435  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.914   2.046   3.215  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.300   0.024   0.617  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.099   1.012  -1.440  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.517   1.421  -3.300  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.914   1.866  -0.931  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.810   2.967  -1.752  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.243   0.769  -3.093  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.246   3.666  -6.121  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.231   4.808  -5.186  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.536   4.544  -4.722  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.755   0.482  -6.008  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.510  -1.826  -7.935  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.834  -2.133  -8.452  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.396  -0.474  -8.259  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.301  -3.535  -6.472  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.352  -3.754  -3.114  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.816  -1.457  -0.310  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6   21    3                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   49                                                       
CONECT    8    9    6   50                                                  
CONECT    9   10    8   51                                                  
CONECT   10   11   21    9                                                  
CONECT   11   12   10                                                       
CONECT   12   13   18   11                                                  
CONECT   13   12   14   52                                                  
CONECT   14   15   13   26                                                  
CONECT   15   16   14   22                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   53                                                       
CONECT   18   16   12   19                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   19   10    5                                                  
CONECT   22   23   44   15   54                                             
CONECT   23   24   22   55                                                  
CONECT   24   25   23   56                                                  
CONECT   25   42   26   24   27                                             
CONECT   26   25   14   57   58                                             
CONECT   27   32   25   28   59                                             
CONECT   28   27   29                                                       
CONECT   29   31   28   30                                                  
CONECT   30   29   60   61   62                                             
CONECT   31   29                                                            
CONECT   32   39   33   27                                                  
CONECT   33   34   32   63                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   64   65   66                                             
CONECT   36   34   37   67                                                  
CONECT   37   38   39   36                                                  
CONECT   38   37   68                                                       
CONECT   39   32   40   37                                                  
CONECT   40   41   42   39                                                  
CONECT   41   40                                                            
CONECT   42   25   44   40   43                                             
CONECT   43   42   69                                                       
CONECT   44   22   42   45                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   13                                                            
CONECT   53   17                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   33                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   38                                                            
CONECT   69   43                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

RDKit          3D

69 75  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
 22 15  1  0
 26 14  1  0
 29 30  1  0
 42 43  1  1
 36 67  1  0
 33 63  1  0
 27 59  1  1
 24 56  1  0
 23 55  1  0
 22 54  1  1
 38 68  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 26 57  1  0
 26 58  1  0
 13 52  1  0
  9 51  1  0
  8 50  1  0
  7 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 17 53  1  0
 43 69  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (1S,17S,19S,27S)-27-(acetyloxy)-10,15,19,22-tetrahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0,.0,.0,.0,.0,]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylic acid	Generator

Chemical Formula

C₃₃H₂₄O₁₂

Average Mass

612.5430 Da

Monoisotopic Mass

612.12678 Da

IUPAC Name

methyl (1S,17S,19S,27S)-27-(acetyloxy)-10,15,19,22-tetrahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C2=C1C(=O)[C@@]1(O[H])C(=O)[C@@]3([H])C([H])=C([H])[C@@]1(C([H])([H])C1=C3C(O[H])=C3C(=O)C4=C(OC3=C1[H])C([H])=C([H])C(O[H])=C4C(=O)OC([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H24O12/c1-12-8-16-22(18(36)9-12)29(40)33(42)28(39)15-6-7-32(33,30(16)44-13(2)34)11-14-10-20-25(26(37)21(14)15)27(38)24-19(45-20)5-4-17(35)23(24)31(41)43-3/h4-10,15,30,35-37,42H,11H2,1-3H3/t15-,30-,32+,33-/m0/s1

InChI Key

VRQUJZAGFXYPRL-ANEXYUGUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Acremonium sp. BCC 31806	JEOL database	Isaka, M., et al, Tetrahedron Lett. 50, 284 (2009)

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	3.58	ALOGPS
logP	5.41	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.97 m³·mol⁻¹	ChemAxon
Polarizability	61.48 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

25195005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka, M., et al. (2009). Isaka, M., et al, Tetrahedron Lett. 50, 284 (2009). Tetrahedron Lett.

Showing NP-Card for acremoxanthone B (NP0038106)

MOL for NP0038106 (acremoxanthone B)

3D MOL for NP0038106 (acremoxanthone B)

3D SDF for NP0038106 (acremoxanthone B)

3D-SDF for NP0038106 (acremoxanthone B)

PDB for NP0038106 (acremoxanthone B)

3D PDB for NP0038106 (acremoxanthone B)

SMILES for NP0038106 (acremoxanthone B)

INCHI for NP0038106 (acremoxanthone B)

Structure for NP0038106 (acremoxanthone B)

3D Structure for NP0038106 (acremoxanthone B)