NP-MRD: Showing NP-Card for Steffimycin D (NP0010915)

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Record Information

Version

2.0

Created at

2021-01-05 20:42:54 UTC

Updated at

2021-07-15 17:07:26 UTC

NP-MRD ID

NP0010915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Steffimycin D

Provided By

NPAtlas

Description

Steffimycin D is found in Streptomyces. Steffimycin D was first documented in 1990 (PMID: 2272923). Based on a literature review very few articles have been published on 10-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy]-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107423D          

 72 76  0  0  0  0            999 V2000
    9.2860    2.7586    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    1.6658    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    1.6308    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    2.6870    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    2.6548    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    3.7506    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    1.5064    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.4175    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.4967    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -0.8325   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -1.8072   -0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    9.2860    2.7586    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    1.6658    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 53  1  0
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  6
 30 58  1  0
 31 59  1  6
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  1
 36 64  1  0
 36 65  1  0
 36 66  1  0
 38 67  1  0
 38 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 40 72  1  0
M  END


  Mrv1652306242107423D          

 72 76  0  0  0  0            999 V2000
    9.2860    2.7586    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    1.6658    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    1.6308    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    2.6870    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    2.6548    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    3.7506    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    1.5064    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.4175    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.4967    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -0.8325   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -1.8072   -0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -0.9153    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -2.0719   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.1926   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -1.1871    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.0001    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.0100    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.1277    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    1.3695    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.3074    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -1.2625    0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0102   -0.6559   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.4526   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1491    1.5487   -0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.7488   -0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1820    3.5046   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    2.7079    0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4168    2.6414    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.5949    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3195    1.1559    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    0.4599   -0.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1785    0.6237   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.3325   -2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -2.6772    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9180   -3.0080    0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -3.3360   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -3.7208    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3930   -5.0736    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -3.8336    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -3.4490   -0.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4449    3.3812   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299    2.4331    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659    3.4363    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    3.6102    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    3.8820    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -0.3560   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -2.8848   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.8872    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -0.6241    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.6046    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    3.3811   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    4.5903   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    3.3751   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    3.1267   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    3.6885    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    2.9229    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    2.0243   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    0.7471    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.4519   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398   -0.3956   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867    0.0402   -3.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.3192   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -2.7141    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -3.3723   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568   -4.4327   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532   -2.8288   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -5.2023    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -5.9120    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -5.2163   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -3.1693    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.4425   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -4.2745   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  9  3  1  0  0  0  0
 18 12  1  0  0  0  0
 31 23  1  0  0  0  0
 19  7  1  0  0  0  0
 40 14  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  4 44  1  0  0  0  0
  6 45  1  0  0  0  0
  9 46  1  0  0  0  0
 13 47  1  0  0  0  0
 17 48  1  0  0  0  0
 21 49  1  1  0  0  0
 23 50  1  1  0  0  0
 25 51  1  1  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  1  0  0  0
 28 56  1  0  0  0  0
 29 57  1  6  0  0  0
 30 58  1  0  0  0  0
 31 59  1  6  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  1  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C4=C(C([H])=C3C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]4([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O12/c1-10-19(30)23(34)25(37-4)27(39-10)40-24-16-11(9-28(2,35)26(24)38-5)6-13-18(21(16)32)22(33)17-14(20(13)31)7-12(36-3)8-15(17)29/h6-8,10,19,23-27,29-30,32,34-35H,9H2,1-5H3/t10-,19-,23-,24+,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
FAXXYXLNSNAHOO-UHFFFAOYSA-N

> <FORMULA>
C28H32O12

> <MOLECULAR_WEIGHT>
560.552

> <EXACT_MASS>
560.18937647

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.26472606093345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.368444087333332

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.321783418057521

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.610136302196035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.334985335610381

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
138.3069

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    9.2860    2.7586    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    1.6658    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    1.6308    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    2.6870    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    2.6548    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    3.7506    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    1.5064    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.4175    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.4967    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -0.8325   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -1.8072   -0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -0.9153    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -2.0719   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.1926   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -1.1871    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.0001    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.0100    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.1277    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    1.3695    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.3074    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -1.2625    0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0102   -0.6559   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.4526   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1491    1.5487   -0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.7488   -0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1820    3.5046   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    2.7079    0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4168    2.6414    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.5949    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3195    1.1559    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    0.4599   -0.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1785    0.6237   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.3325   -2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -2.6772    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9180   -3.0080    0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -3.3360   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -3.7208    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3930   -5.0736    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -3.8336    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -3.4490   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    3.3812   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299    2.4331    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659    3.4363    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    3.6102    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    3.8820    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -0.3560   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -2.8848   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.8872    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -0.6241    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.6046    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    3.3811   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    4.5903   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    3.3751   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    3.1267   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    3.6885    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    2.9229    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    2.0243   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    0.7471    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.4519   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398   -0.3956   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867    0.0402   -3.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.3192   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -2.7141    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -3.3723   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568   -4.4327   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532   -2.8288   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -5.2023    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -5.9120    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -5.2163   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -3.1693    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.4425   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -4.2745   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  1
 37 40  1  0
  9  3  1  0
 18 12  1  0
 31 23  1  0
 19  7  1  0
 40 14  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  9 46  1  0
 13 47  1  0
 17 48  1  0
 21 49  1  1
 23 50  1  1
 25 51  1  1
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  6
 30 58  1  0
 31 59  1  6
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  1
 36 64  1  0
 36 65  1  0
 36 66  1  0
 38 67  1  0
 38 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 40 72  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       9.286   2.759   0.569  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.473   1.666   0.260  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.077   1.631   0.436  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.379   2.687   0.934  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.993   2.655   1.109  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.350   3.751   1.615  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.306   1.506   0.764  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.022   0.418   0.250  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.386   0.497   0.096  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.382  -0.833  -0.143  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.025  -1.807  -0.602  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.923  -0.915   0.022  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.267  -2.072  -0.333  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.912  -2.193  -0.198  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.130  -1.187   0.293  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.802   0.000   0.658  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.069   1.010   1.144  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.184   0.128   0.521  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.869   1.369   0.904  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.179   2.307   1.356  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.332  -1.262   0.458  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.010  -0.656  -0.629  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.724   0.453  -0.267  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.149   1.549  -0.961  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.726   2.749  -0.647  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.182   3.505  -1.901  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.858   2.708   0.318  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.417   2.641   1.658  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.858   1.595   0.022  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.319   1.156   1.276  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.173   0.460  -0.709  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.178   0.624  -2.080  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.847  -0.333  -2.789  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.865  -2.677   0.634  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.918  -3.008   0.036  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.965  -3.336  -0.520  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.769  -3.721   0.527  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.393  -5.074   0.273  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.027  -3.834   1.702  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.210  -3.449  -0.578  0.00  0.00           C+0
HETATM   41  H   UNK     0       9.445   3.381  -0.351  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.330   2.433   0.855  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.866   3.436   1.337  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.871   3.610   1.218  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.421   3.882   1.792  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.956  -0.356  -0.307  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.865  -2.885  -0.725  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.066   1.887   1.479  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.582  -0.624   1.329  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.613   0.605   0.828  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.920   3.381  -0.177  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.023   4.590  -1.719  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.287   3.375  -1.991  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.705   3.127  -2.810  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.392   3.688   0.252  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.121   2.923   2.271  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.709   2.024  -0.497  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.596   0.747   1.816  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.727  -0.452  -0.463  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.940  -0.396  -2.506  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.887   0.040  -3.857  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.371  -1.319  -2.853  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.075  -2.714   1.769  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.998  -3.372  -1.676  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.257  -4.433  -0.308  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.953  -2.829  -0.313  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.317  -5.202   0.874  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.718  -5.912   0.566  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.583  -5.216  -0.827  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.703  -3.169   1.641  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.216  -3.442  -1.579  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.954  -4.274  -0.549  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   45                                                       
CONECT    7    5    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   46                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   48                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   20    7                                                  
CONECT   20   19                                                            
CONECT   21   15   22   34   49                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   31   50                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27   51                                             
CONECT   26   25   52   53   54                                             
CONECT   27   25   28   29   55                                             
CONECT   28   27   56                                                       
CONECT   29   27   30   31   57                                             
CONECT   30   29   58                                                       
CONECT   31   29   32   23   59                                             
CONECT   32   31   33                                                       
CONECT   33   32   60   61   62                                             
CONECT   34   21   35   37   63                                             
CONECT   35   34   36                                                       
CONECT   36   35   64   65   66                                             
CONECT   37   34   38   39   40                                             
CONECT   38   37   67   68   69                                             
CONECT   39   37   70                                                       
CONECT   40   37   14   71   72                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47   13                                                            
CONECT   48   17                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   36                                                            
CONECT   65   36                                                            
CONECT   66   36                                                            
CONECT   67   38                                                            
CONECT   68   38                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   40                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
    9.2860    2.7586    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    1.6658    0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    1.6308    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    2.6870    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    2.6548    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    3.7506    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    1.5064    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.4175    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.4967    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -0.8325   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   -1.8072   -0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -0.9153    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -2.0719   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.1926   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -1.1871    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.0001    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.0100    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.1277    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    1.3695    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.3074    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -1.2625    0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0102   -0.6559   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.4526   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1491    1.5487   -0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.7488   -0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1820    3.5046   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    2.7079    0.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4168    2.6414    1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.5949    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3195    1.1559    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    0.4599   -0.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1785    0.6237   -2.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.3325   -2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -2.6772    0.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9180   -3.0080    0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -3.3360   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -3.7208    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3930   -5.0736    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -3.8336    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -3.4490   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    3.3812   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299    2.4331    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659    3.4363    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    3.6102    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    3.8820    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -0.3560   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -2.8848   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.8872    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -0.6241    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    0.6046    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    3.3811   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    4.5903   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    3.3751   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    3.1267   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921    3.6885    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    2.9229    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    2.0243   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    0.7471    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.4519   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398   -0.3956   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867    0.0402   -3.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.3192   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -2.7141    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -3.3723   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568   -4.4327   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532   -2.8288   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -5.2023    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -5.9120    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -5.2163   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -3.1693    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159   -3.4425   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -4.2745   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  1
 37 40  1  0
  9  3  1  0
 18 12  1  0
 31 23  1  0
 19  7  1  0
 40 14  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  9 46  1  0
 13 47  1  0
 17 48  1  0
 21 49  1  1
 23 50  1  1
 25 51  1  1
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  1
 28 56  1  0
 29 57  1  6
 30 58  1  0
 31 59  1  6
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  1
 36 64  1  0
 36 65  1  0
 36 66  1  0
 38 67  1  0
 38 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 40 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₂

Average Mass

560.5520 Da

Monoisotopic Mass

560.18938 Da

IUPAC Name

(8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

(8R,9R,10R)-10-{[(2R,3R,4S,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-1,8,11-trihydroxy-3,9-dimethoxy-8-methyl-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

COC1C(O)C(O)C(C)OC1OC1C(OC)C(C)(O)CC2=C1C(O)=C1C(=O)C3=C(O)C=C(OC)C=C3C(=O)C1=C2

InChI Identifier

InChI=1S/C28H32O12/c1-10-19(30)23(34)25(37-4)27(39-10)40-24-16-11(9-28(2,35)26(24)38-5)6-13-18(21(16)32)22(33)17-14(20(13)31)7-12(36-3)8-15(17)29/h6-8,10,19,23-27,29-30,32,34-35H,9H2,1-5H3

InChI Key

FAXXYXLNSNAHOO-UHFFFAOYSA-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
Streptomyces	NPAtlas	2272923

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	1.91	ALOGPS
logP	2.37	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.31 m³·mol⁻¹	ChemAxon
Polarizability	57.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012312

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85104722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suzukake-Tsuchiya K, Moriya Y, Yamazaki K, Hori M, Hosokawa N, Sawa T, Iinuma H, Naganawa H, Imada C, Hamada M: Screening of antibiotics preferentially active against ras oncogene-expressed cells. J Antibiot (Tokyo). 1990 Nov;43(11):1489-96. doi: 10.7164/antibiotics.43.1489. [PubMed:2272923 ]

Showing NP-Card for Steffimycin D (NP0010915)

MOL for NP0010915 (Steffimycin D)

3D MOL for NP0010915 (Steffimycin D)

3D SDF for NP0010915 (Steffimycin D)

3D-SDF for NP0010915 (Steffimycin D)

PDB for NP0010915 (Steffimycin D)

3D PDB for NP0010915 (Steffimycin D)

SMILES for NP0010915 (Steffimycin D)

INCHI for NP0010915 (Steffimycin D)

Structure for NP0010915 (Steffimycin D)

3D Structure for NP0010915 (Steffimycin D)