NP-MRD: Showing NP-Card for Acremonidin A (NP0005104)

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Record Information

Version

2.0

Created at

2020-12-09 02:26:44 UTC

Updated at

2021-07-15 16:51:03 UTC

NP-MRD ID

NP0005104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremonidin A

Provided By

NPAtlas

Description

Acremonidin A is found in Acremonium, Acremonium sp. LL-Cyan 416 and Purpureocillium lilacinum. Based on a literature review very few articles have been published on Acremonidin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

 71 76  0  0  0  0            999 V2000
    4.4783    1.9179    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    1.6693    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.5125    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.2559    1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    0.2588   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    1.1850   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.3780   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    0.8740   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.3019   -2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -1.2350   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -2.4377   -2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -0.9283   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -2.0251   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -3.2237   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2216   -2.6990    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0451   -0.5912    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2117    0.9245    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9773    1.2214    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6886   -1.3680    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -0.9689    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 22 55  1  0  0  0  0
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 39 68  1  1  0  0  0
 42 69  1  0  0  0  0
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 42 71  1  0  0  0  0
M  END

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
    4.4783    1.9179    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    1.6693    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42 71  1  0
M  END


  Mrv1652306242121113D          

 71 76  0  0  0  0            999 V2000
    4.4783    1.9179    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    1.6693    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.5125    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.2559    1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    0.2588   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    1.1850   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.3780   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    0.8740   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.3019   -2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -1.2350   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -2.4377   -2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -0.9283   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -2.0251   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -3.2237   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -1.8343   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.6990    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -3.7762    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -2.5320    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -1.4863   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -0.5903   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.7524   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.0869   -1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    0.5890   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1539    1.4715   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    0.9226    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.1608    0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2699   -1.5402    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1106    0.0224   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.0830   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.2471   -3.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -0.0150   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958   -0.0580   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    0.0795   -3.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383   -0.2460   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -0.3884    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451   -0.5912    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.3446    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -0.1556    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.0352    0.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1426    1.2870    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.4576    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.8624    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.4536    3.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.1586   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.0500   -3.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.4415    3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    2.5759    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.9245    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    2.8670    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778    1.6183   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.5007   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -2.6122   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -4.0424    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -3.2427    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.8861   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.1330   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.5061   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.2214    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.2346   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -1.8941    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.1304   -3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    0.2153   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9007   -0.2714   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720    0.3503    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6886   -1.3680    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -0.9689    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460   -0.4546    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -0.7884    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.9132    4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    3.5246    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    3.2173    3.4095 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 12  5  1  0  0  0  0
 21 15  1  0  0  0  0
 44 23  1  0  0  0  0
 27 19  1  0  0  0  0
 38 31  1  0  0  0  0
 39 26  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
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 11 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  6  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 30 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 39 68  1  1  0  0  0
 42 69  1  0  0  0  0
 42 70  1  0  0  0  0
 42 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)OC([H])([H])[H])C(C(=O)C2=C(O[H])C([H])=C3C(=C2O[H])[C@]2([H])C([H])=C([H])[C@@]4(C(=C(O[H])C5=C(O[H])C([H])=C(C([H])=C5[C@]4([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C2=O)C3([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O12/c1-12-8-16-22(19(37)9-12)30(42)26-27(39)15-6-7-33(26,31(16)45-13(2)34)11-14-10-20(38)25(28(40)21(14)15)29(41)23-17(35)4-5-18(36)24(23)32(43)44-3/h4-10,15,31,35-38,40,42H,11H2,1-3H3/t15-,31-,33-/m0/s1

> <INCHI_KEY>
OFAIMNXQEZOWPU-RXKIPKFJSA-N

> <FORMULA>
C33H26O12

> <MOLECULAR_WEIGHT>
614.559

> <EXACT_MASS>
614.142426277

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
61.24375943170808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,12S)-2-(acetyloxy)-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,9,13,15,17,20-octaene-15-carbonyl]-3,6-dihydroxybenzoate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
6.325929022

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.658169502165234

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.307313256732391

> <JCHEM_PKA_STRONGEST_BASIC>
-4.249223399606785

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
160.43139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1R,2S,12S)-2-(acetyloxy)-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,9,13,15,17,20-octaene-15-carbonyl]-3,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
    4.4783    1.9179    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    1.6693    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.5125    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.2559    1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    0.2588   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    1.1850   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.3780   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    0.8740   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.3019   -2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -1.2350   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -2.4377   -2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -0.9283   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -2.0251   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -3.2237   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -1.8343   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -2.6990    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -3.7762    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -2.5320    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -1.4863   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -0.5903   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.7524   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.0869   -1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    0.5890   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1539    1.4715   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    0.9226    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -0.1608    0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2699   -1.5402    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.0224   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.0830   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.2471   -3.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206   -0.0150   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958   -0.0580   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    0.0795   -3.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9383   -0.2460   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191   -0.3884    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0451   -0.5912    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.3446    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -0.1556    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.0352    0.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1426    1.2870    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.4576    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.8624    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.4536    3.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.1586   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.0500   -3.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.4415    3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    2.5759    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.9245    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    2.8670    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778    1.6183   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.5007   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -2.6122   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -4.0424    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -3.2427    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.8861   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.1330   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.5061   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.2214    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.2346   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -1.8941    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.1304   -3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    0.2153   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9007   -0.2714   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720    0.3503    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6886   -1.3680    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -0.9689    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460   -0.4546    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -0.7884    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.9132    4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    3.5246    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    3.2173    3.4095 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 26 25  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
 41 43  2  0
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 44 45  2  0
 12  5  1  0
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 27 19  1  0
 38 31  1  0
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  1 46  1  0
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  1 48  1  0
  7 49  1  0
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 11 52  1  0
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 37 67  1  0
 39 68  1  1
 42 69  1  0
 42 70  1  0
 42 71  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       4.478   1.918   2.826  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.091   1.669   1.571  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.793   0.513   0.834  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.973  -0.256   1.353  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.420   0.259  -0.444  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.345   1.185  -0.951  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.555   2.378  -0.358  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.076   0.874  -2.110  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.892  -0.302  -2.732  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.005  -1.235  -2.287  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.837  -2.438  -2.949  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.259  -0.928  -1.119  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.375  -2.025  -0.756  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.879  -3.224  -0.760  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.984  -1.834  -0.417  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.222  -2.699   0.336  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.865  -3.776   0.947  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.866  -2.532   0.504  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.178  -1.486  -0.069  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.921  -0.590  -0.839  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.255  -0.752  -1.008  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.034   0.087  -1.751  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.332   0.589  -1.513  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.154   1.472  -0.379  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.961   0.923   0.517  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.922  -0.161   0.064  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.270  -1.540   0.262  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.111   0.022  -1.389  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.313   0.083  -1.981  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.394   0.247  -3.342  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.521  -0.015  -1.182  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.796  -0.058  -1.746  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.973   0.080  -3.084  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.938  -0.246  -0.932  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.819  -0.388   0.415  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.045  -0.591   1.282  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.576  -0.345   0.965  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.404  -0.156   0.178  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.137  -0.035   0.892  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.143   1.287   1.482  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.067   1.458   2.857  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.079   2.862   3.394  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.994   0.454   3.582  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.929   0.159  -2.230  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.893  -0.050  -3.462  0.00  0.00           O+0
HETATM   46  H   UNK     0       5.198   2.442   3.470  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.587   2.576   2.710  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.212   0.925   3.257  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.246   2.867   0.369  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.778   1.618  -2.463  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.484  -0.501  -3.625  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.389  -2.612  -3.774  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.791  -4.042   0.956  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.308  -3.243   1.108  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.802   0.886  -2.248  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.985   1.133  -2.173  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.158   2.506  -0.322  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.977   1.221   1.581  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.734  -2.235  -0.487  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.410  -1.894   1.295  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.072   1.130  -3.728  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.365   0.215  -3.795  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.901  -0.271  -1.423  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.572   0.350   1.453  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.689  -1.368   0.832  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.685  -0.969   2.258  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.446  -0.455   2.034  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.062  -0.788   1.730  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.563   2.913   4.384  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.631   3.525   2.686  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.027   3.217   3.410  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   49                                                       
CONECT    8    6    9   50                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   52                                                       
CONECT   12   10   13    5                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   53                                                       
CONECT   18   16   19   54                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22   15                                                  
CONECT   22   21   55                                                       
CONECT   23   20   24   44   56                                             
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   28   39                                             
CONECT   27   26   19   59   60                                             
CONECT   28   26   29   44                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   61                                                       
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   62                                                       
CONECT   34   32   35   63                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   64   65   66                                             
CONECT   37   35   38   67                                                  
CONECT   38   37   39   31                                                  
CONECT   39   38   40   26   68                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   69   70   71                                             
CONECT   43   41                                                            
CONECT   44   28   45   23                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   30                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   36                                                            
CONECT   65   36                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   39                                                            
CONECT   69   42                                                            
CONECT   70   42                                                            
CONECT   71   42                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  152    0
END

RDKit          3D

71 76  0  0  0  0  0  0  0  0999 V2000
    4.4783    1.9179    2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909    1.6693    1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9730   -0.2559    1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    0.2588   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    1.1850   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.3780   -0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    0.8740   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.3019   -2.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -1.2350   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -2.4377   -2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -0.9283   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -2.0251   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -3.2237   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -1.8343   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9205   -0.5903   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.7524   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.0869   -1.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    0.5890   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.0451   -0.5912    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -0.3446    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -0.1556    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.0352    0.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1426    1.2870    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671    1.4576    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.8624    3.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.4536    3.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.1586   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.0500   -3.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.4415    3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    2.5759    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.9245    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    2.8670    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778    1.6183   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -0.5007   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -2.6122   -3.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -4.0424    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -3.2427    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.8861   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.1330   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    2.5061   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.2214    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.2346   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -1.8941    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.1304   -3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    0.2153   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9007   -0.2714   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5720    0.3503    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6886   -1.3680    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -0.9689    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460   -0.4546    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -0.7884    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.9132    4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    3.5246    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    3.2173    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(1R,2S,12S)-2-(acetyloxy)-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.0,.0,.0,]henicosa-3(8),4,6,9,13,15,17,20-octaene-15-carbonyl]-3,6-dihydroxybenzoic acid	Generator

Chemical Formula

C₃₃H₂₆O₁₂

Average Mass

614.5590 Da

Monoisotopic Mass

614.14243 Da

IUPAC Name

methyl 2-[(1R,2S,12S)-2-(acetyloxy)-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,9,13,15,17,20-octaene-15-carbonyl]-3,6-dihydroxybenzoate

Traditional Name

methyl 2-[(1R,2S,12S)-2-(acetyloxy)-7,9,14,16-tetrahydroxy-5-methyl-11-oxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,9,13,15,17,20-octaene-15-carbonyl]-3,6-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H][C@]12C=C[C@]3(CC4=CC(O)=C(C(=O)C5=C(O)C=CC(O)=C5C(=O)OC)C(O)=C14)C(=C(O)C1=C(C=C(C)C=C1O)[C@]3([H])OC(C)=O)C2=O

InChI Identifier

InChI=1S/C33H26O12/c1-12-8-16-22(19(37)9-12)30(42)26-27(39)15-6-7-33(26,31(16)45-13(2)34)11-14-10-20(38)25(28(40)21(14)15)29(41)23-17(35)4-5-18(36)24(23)32(43)44-3/h4-10,15,31,35-38,40,42H,11H2,1-3H3/t15-,31-,33-/m0/s1

InChI Key

OFAIMNXQEZOWPU-RXKIPKFJSA-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
Acremonium	NPAtlas	14763558
Acremonium sp. LL-Cyan 416	Fungi	KNApSAcK
Purpureocillium lilacinum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	6.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.31	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	160.43 m³·mol⁻¹	ChemAxon
Polarizability	61.24 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA001170

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015003

Chemspider ID

10146457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9895201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Acremonidin A (NP0005104)

MOL for NP0005104 (Acremonidin A)

3D MOL for NP0005104 (Acremonidin A)

3D SDF for NP0005104 (Acremonidin A)

3D-SDF for NP0005104 (Acremonidin A)

PDB for NP0005104 (Acremonidin A)

3D PDB for NP0005104 (Acremonidin A)

SMILES for NP0005104 (Acremonidin A)

INCHI for NP0005104 (Acremonidin A)

Structure for NP0005104 (Acremonidin A)

3D Structure for NP0005104 (Acremonidin A)