NP-MRD: Showing NP-Card for Albocycline D (NP0018844)

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Record Information

Version

2.0

Created at

2021-01-06 04:26:20 UTC

Updated at

2021-07-15 17:29:19 UTC

NP-MRD ID

NP0018844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albocycline D

Provided By

NPAtlas

Description

Albocycline D is found in Streptomyces.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104383D          

 51 51  0  0  0  0            999 V2000
    0.3352    3.0278   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.3597   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.5053    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5778    3.8626    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.1733    0.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0587    0.7663   -0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9427   -0.2374    0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2142   -0.0951    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.6400    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1012   -2.3692    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.6795   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.7566   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -3.0090   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -3.6037   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -3.0239   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.5519   -0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3171   -1.4264    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.1574    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.7947   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.4909   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.4325   -0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8431    1.2956    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.9906    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    2.9549   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.6988   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.9072    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    4.3777    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.8947   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321    2.3255    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.7257   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.4988   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.0568    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.9547    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    0.7909    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.1612    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.2280    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.7150   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -2.8076    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -3.1972   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -4.7130   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.6758    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -2.1724   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.6359    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.3986   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.6498    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -1.3461   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.9466   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.1543   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.7090    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.6562    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    3.0761    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  1  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  1  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  6  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    0.3352    3.0278   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.3597   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.5053    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5778    3.8626    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.1733    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    0.7663   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.2374    0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2142   -0.0951    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.6400    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1012   -2.3692    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.6795   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7137   -3.0090   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -3.6037   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -3.0239   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.5519   -0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3171   -1.4264    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.1574    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.7947   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.4909   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.4325   -0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8431    1.2956    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.9906    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    2.9549   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.6988   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.9072    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    4.3777    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3479    0.4988   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8621   -2.1724   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4825   -1.3461   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.9466   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.1543   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.7090    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7247    3.0761    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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M  END


  Mrv1652306242104383D          

 51 51  0  0  0  0            999 V2000
    0.3352    3.0278   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.3597   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.5053    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0134   -1.6795   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.7566   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -3.0090   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -3.6037   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -3.0239   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.5519   -0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  1  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  1  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  6  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/[C@@](O[H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O5/c1-12-6-7-15(19)13(2)16(22-5)8-10-18(4,21)11-9-17(20)23-14(12)3/h8-12,14-16,19,21H,2,6-7H2,1,3-5H3/b10-8-,11-9-/t12-,14-,15+,16+,18-/m1/s1

> <INCHI_KEY>
YSCUFWGWXDIJNP-RZFDXTDOSA-N

> <FORMULA>
C18H28O5

> <MOLECULAR_WEIGHT>
324.417

> <EXACT_MASS>
324.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67388445688778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5R,6Z,8S,10S,13R,14R)-5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.283910484333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.725668953293646

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.07032560954227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9948977230492897

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
90.7714

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5R,6Z,8S,10S,13R,14R)-5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    0.3352    3.0278   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.3597   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.5053    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5778    3.8626    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.1733    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    0.7663   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.2374    0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2142   -0.0951    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.6400    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1012   -2.3692    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.6795   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.7566   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -3.0090   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -3.6037   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -3.0239   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.5519   -0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3171   -1.4264    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.1574    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.7947   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.4909   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.4325   -0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8431    1.2956    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.9906    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    2.9549   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.6988   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.9072    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    4.3777    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.8947   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321    2.3255    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.7257   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.4988   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.0568    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.9547    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    0.7909    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.1612    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.2280    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.7150   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -2.8076    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -3.1972   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -4.7130   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.6758    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -2.1724   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.6359    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.3986   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.6498    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -1.3461   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.9466   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.1543   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.7090    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.6562    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    3.0761    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21  2  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  1
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 10 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  6
 23 49  1  0
 23 50  1  0
 23 51  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       0.335   3.028  -1.694  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.446   2.360  -0.553  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.549   2.505   0.526  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.578   3.863   0.895  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.914   2.173   0.006  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.059   0.766  -0.498  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.943  -0.237   0.609  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.214  -0.095   1.457  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.757  -1.640   0.129  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.101  -2.369   0.001  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.013  -1.680  -1.071  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.368  -2.757  -1.633  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.714  -3.009  -2.854  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.624  -3.604  -1.010  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.615  -3.024  -0.362  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.804  -1.552  -0.217  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.317  -1.426   0.051  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.331  -1.157   0.985  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.598  -0.795  -1.415  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.542   0.491  -1.459  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.659   1.433  -0.423  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.843   1.296   0.865  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.900   1.991   1.451  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.032   2.955  -2.506  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.509   3.699  -1.838  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.272   1.907   1.402  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.377   4.378   0.080  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.145   2.895  -0.814  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.632   2.325   0.837  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.075   0.726  -0.992  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.348   0.499  -1.282  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.108   0.057   1.277  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.385  -0.955   2.100  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.057   0.791   2.105  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.091   0.161   0.811  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.190  -2.228   0.880  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.885  -1.715  -0.385  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.411  -2.808   0.954  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.978  -3.197  -0.746  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.553  -4.713  -1.080  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.341  -3.676   0.106  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.862  -2.172  -0.575  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.571  -1.636   1.099  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.659  -0.399  -0.241  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.755  -1.650   1.700  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.482  -1.346  -2.369  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.374   0.947  -2.469  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.493   2.154  -0.755  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.882   1.709   1.024  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.929   1.656   2.530  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.725   3.076   1.480  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5   26                                             
CONECT    4    3   27                                                       
CONECT    5    3    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8    9   32                                             
CONECT    8    7   33   34   35                                             
CONECT    9    7   10   11   36                                             
CONECT   10    9   37   38   39                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   40                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16   42   43   44                                             
CONECT   18   16   45                                                       
CONECT   19   16   20   46                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20   22    2   48                                             
CONECT   22   21   23                                                       
CONECT   23   22   49   50   51                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

RDKit          3D

51 51  0  0  0  0  0  0  0  0999 V2000
    0.3352    3.0278   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.3597   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.5053    0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5778    3.8626    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.1733    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    0.7663   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.2374    0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2142   -0.0951    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.6400    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1012   -2.3692    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.6795   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.7566   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -3.0090   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -3.6037   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -3.0239   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.5519   -0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3171   -1.4264    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.1574    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.7947   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.4909   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.4325   -0.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8431    1.2956    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.9906    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    2.9549   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.6988   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    1.9072    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    4.3777    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    2.8947   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321    2.3255    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.7257   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479    0.4988   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.0568    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.9547    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    0.7909    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    0.1612    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -2.2280    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -1.7150   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -2.8076    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -3.1972   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -4.7130   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.6758    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -2.1724   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.6359    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.3986   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.6498    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -1.3461   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.9466   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    2.1543   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.7090    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    1.6562    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    3.0761    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21  2  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  1
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  1
 10 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  6
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₅

Average Mass

324.4170 Da

Monoisotopic Mass

324.19367 Da

IUPAC Name

(3Z,5R,6Z,8S,10S,13R,14R)-5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one

Traditional Name

(3Z,5R,6Z,8S,10S,13R,14R)-5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/[C@@](C)(O)\C=C/C(=O)O[C@H](C)[C@H](C)CCC(O)C1=C

InChI Identifier

InChI=1S/C18H28O5/c1-12-6-7-15(19)13(2)16(22-5)8-10-18(4,21)11-9-17(20)23-14(12)3/h8-12,14-16,19,21H,2,6-7H2,1,3-5H3/b10-8-,11-9-/t12-,14-,15?,16+,18-/m1/s1

InChI Key

YSCUFWGWXDIJNP-RZFDXTDOSA-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	30358064

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	1.89	ALOGPS
logP	2.28	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.77 m³·mol⁻¹	ChemAxon
Polarizability	34.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Albocycline D (NP0018844)

MOL for NP0018844 (Albocycline D)

3D MOL for NP0018844 (Albocycline D)

3D SDF for NP0018844 (Albocycline D)

3D-SDF for NP0018844 (Albocycline D)

PDB for NP0018844 (Albocycline D)

3D PDB for NP0018844 (Albocycline D)

SMILES for NP0018844 (Albocycline D)

INCHI for NP0018844 (Albocycline D)

Structure for NP0018844 (Albocycline D)

3D Structure for NP0018844 (Albocycline D)