NP-MRD: Showing NP-Card for staminolactone B (NP0038934)

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Record Information

Version

2.0

Created at

2021-06-20 21:29:42 UTC

Updated at

2021-06-30 00:11:59 UTC

NP-MRD ID

NP0038934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

staminolactone B

Provided By

JEOL Database JEOL Logo

Description

staminolactone B is found in Orthosiphon stamineus. staminolactone B was first documented in 1999 (Stampoulis, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123293D          

 92 97  0  0  0  0            999 V2000
   -5.2123    3.4459   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    2.3856   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    1.2872   -1.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4638    1.2877   -0.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5753    1.3600    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    2.3739    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    3.2715    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    2.2280    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.2772    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.1789    4.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    2.0258    5.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.9758    4.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.0790    3.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.0192   -1.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6256   -1.2389   -1.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2678   -1.3453    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -0.6889   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.5799    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.1171   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9342   -0.2446   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -1.0302   -2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.5820   -1.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1272   -2.9591   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -2.5438   -2.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0215   -1.3937   -2.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2422   -1.5519   -3.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8366   -1.7176   -5.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.8465   -3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.3435   -3.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9117   -0.4506   -2.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -0.1684   -2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.2326   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    0.1164   -3.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.0084   -3.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    2.0621   -3.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    3.2499   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    4.2607   -3.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    3.4528   -4.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.1469   -2.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9318    1.0623   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.1985   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    3.2889   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    1.9369    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.6706    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.4854    2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6720    2.8195    3.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    3.0094    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.0151   -2.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5388    0.3206   -3.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    4.2050   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8005    1.4943   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5186    0.6083    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    0.4413    5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7885    3.6374    5.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    3.8233    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.1642   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -1.2877   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738    0.3518   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    0.0651   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -3.3739   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.9151    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -2.4558   -3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -3.5079   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.5002   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.8089   -5.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -1.9945   -5.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.5117   -5.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -2.8729   -3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -3.7518   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -2.9170   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3842   -4.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    0.6912   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -1.0951   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.3570   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.0822   -4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.2620   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    4.0333   -4.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    5.2568   -3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    2.1255   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -0.1810    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.4964    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.4122    4.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    3.6568    3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    3.9996    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.3704   -4.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.3047   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -0.4127   -3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 29  1  0  0  0  0
  3  2  1  0  0  0  0
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 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
 14  4  1  0  0  0  0
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 15 21  1  0  0  0  0
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M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -5.2123    3.4459   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    2.3856   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9403    2.3739    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3829    2.9758    4.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4591   -0.6889   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.5799    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.1171   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9342   -0.2446   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -1.0302   -2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.5820   -1.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123293D          

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M  END
> <DATABASE_ID>
NP0038934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]2(C([H])([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(C([H])=C([H])[H])[C@]3(O[C@@]12OC3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O12/c1-8-24-27(47-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29)49-34(44)37(24,7)50-38)35(4,5)30(46-21(3)40)28(45-20(2)39)31(36)48-33(43)23-17-13-10-14-18-23/h8-18,24-31,41H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0/s1

> <INCHI_KEY>
RNTVZXREBCHYPP-CWUCWMPNSA-N

> <FORMULA>
C38H42O12

> <MOLECULAR_WEIGHT>
690.742

> <EXACT_MASS>
690.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.57943176192155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,6S,7S,8R,9S,10S,11R,12S,13R)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.624240309333333

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.203453956848776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5846092392743447

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
173.65659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6S,7S,8R,9S,10S,11R,12S,13R)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -5.2123    3.4459   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735    2.3856   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    1.2872   -1.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4638    1.2877   -0.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5753    1.3600    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    2.3739    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    3.2715    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    2.2280    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091    1.2772    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.1789    4.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    2.0258    5.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    2.9758    4.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.0790    3.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.0192   -1.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6256   -1.2389   -1.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2678   -1.3453    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -0.6889   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732   -0.5799    0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.1171   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9342   -0.2446   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -1.0302   -2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.5820   -1.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1272   -2.9591   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -2.5438   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -1.3937   -2.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2422   -1.5519   -3.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8366   -1.7176   -5.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.8465   -3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.3435   -3.4154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9117   -0.4506   -2.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -0.1684   -2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -0.2326   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    0.1164   -3.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.0084   -3.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    2.0621   -3.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    3.2499   -3.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    4.2607   -3.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    3.4528   -4.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.1469   -2.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9318    1.0623   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.1985   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    3.2889   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    1.9369    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.6706    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.4854    2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.5586    3.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    2.8195    3.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    3.0094    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    0.0151   -2.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5388    0.3206   -3.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    4.2050   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    3.5953   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    2.3034    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    1.4943   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    2.1674   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.6083    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    0.4413    5.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    1.9470    6.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    3.6374    5.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    3.8233    2.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.1642   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -1.2877   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6738    0.3518   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    0.0651   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -3.3739   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -2.9151    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -2.4558   -3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -3.5079   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.5002   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.8089   -5.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -1.9945   -5.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.5117   -5.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -2.8729   -3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -3.7518   -3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -2.9170   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3842   -4.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    0.6912   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -1.0951   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.3570   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.0822   -4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.2620   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    4.0333   -4.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    5.2568   -3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    2.1255   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -0.1810    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.4964    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.4122    4.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    3.6568    3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    3.9996    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.3704   -4.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.3047   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -0.4127   -3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 29  1  0
  3  2  1  0
 34 39  1  0
 22 23  1  0
 17 16  1  0
 14  4  1  0
 17 18  2  0
 15 21  1  0
 19 20  1  6
 19 21  1  0
  2  1  2  3
 19  3  1  0
 35 36  1  0
  3  4  1  0
 36 37  1  0
 29 26  1  0
 36 38  2  0
 15 16  1  1
 30 31  1  0
 49 14  1  0
 31 32  1  0
 19 17  1  0
 31 33  2  0
 25 24  1  0
 26 27  1  6
 40 41  1  0
 24 22  1  0
 41 43  1  0
 49 50  1  6
 41 42  2  0
 43 44  2  0
 22 15  1  0
 44 45  1  0
 26 28  1  0
 45 46  2  0
 14 15  1  0
 46 47  1  0
 29 30  1  0
 47 48  2  0
 48 43  1  0
 26 25  1  0
  5  6  1  0
 34 35  1  0
 49 39  1  0
  6  8  1  0
 39 40  1  0
  8  9  2  0
 49 25  1  0
  9 10  1  0
 25 69  1  1
 10 11  2  0
 11 12  1  0
 14 61  1  1
 12 13  2  0
 13  8  1  0
  4  5  1  0
  6  7  2  0
 34 80  1  6
 29 76  1  6
 39 84  1  1
 24 67  1  0
 24 68  1  0
 22 65  1  6
  3 54  1  6
  4 55  1  6
 27 70  1  0
 27 71  1  0
 27 72  1  0
 50 90  1  0
 50 91  1  0
 50 92  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
  2 53  1  0
 23 66  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
  1 51  1  0
  1 52  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 44 85  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.212   3.446  -1.638  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.774   2.386  -0.947  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.910   1.287  -1.535  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.464   1.288  -0.941  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.575   1.360   0.511  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.940   2.374   1.147  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.314   3.272   0.611  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.069   2.228   2.621  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.909   1.277   3.215  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.982   1.179   4.606  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.219   2.026   5.409  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.383   2.976   4.825  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.309   3.079   3.435  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.656  -0.019  -1.229  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.626  -1.239  -1.196  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.268  -1.345   0.078  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.459  -0.689  -0.046  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.273  -0.580   0.856  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.545  -0.117  -1.446  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.934  -0.245  -2.046  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.670  -1.030  -2.140  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.923  -2.582  -1.456  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.127  -2.959  -0.321  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.010  -2.544  -2.679  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.022  -1.394  -2.578  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.242  -1.552  -3.567  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.837  -1.718  -5.047  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.030  -2.846  -3.206  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.219  -0.344  -3.415  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.912  -0.451  -2.147  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.243  -0.168  -2.143  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.775  -0.233  -0.744  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.920   0.116  -3.120  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.485   1.008  -3.481  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.465   2.062  -3.372  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.114   3.250  -3.937  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.201   4.261  -3.742  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.078   3.453  -4.557  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.380   1.147  -2.396  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.932   1.062  -1.060  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.408   2.199  -0.496  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.502   3.289  -1.034  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.808   1.937   0.914  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.696   0.671   1.507  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.069   0.485   2.840  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.555   1.559   3.585  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.672   2.820   3.002  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.298   3.009   1.671  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.710   0.015  -2.525  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.539   0.321  -3.795  0.00  0.00           C+0
HETATM   51  H   UNK     0      -5.824   4.205  -1.158  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.970   3.595  -2.686  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.048   2.303   0.105  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.801   1.494  -2.606  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.935   2.167  -1.317  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.519   0.608   2.613  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.639   0.441   5.063  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.279   1.947   6.492  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.789   3.637   5.450  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.652   3.823   2.989  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.993  -0.164  -0.364  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.272  -1.288  -2.027  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.674   0.352  -1.503  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.934   0.065  -3.097  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.669  -3.374  -1.594  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.718  -2.915   0.456  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.609  -2.456  -3.591  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.495  -3.508  -2.733  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.485  -1.500  -1.585  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.442  -0.809  -5.498  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.708  -1.994  -5.653  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.096  -2.512  -5.181  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.996  -2.873  -3.726  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.490  -3.752  -3.502  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.231  -2.917  -2.131  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.951  -0.384  -4.232  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.531   0.691  -0.215  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.355  -1.095  -0.219  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.861  -0.357  -0.776  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.036   1.082  -4.476  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.533   4.262  -2.700  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.037   4.033  -4.407  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.814   5.257  -3.974  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.103   2.126  -2.503  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.320  -0.181   0.945  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.976  -0.496   3.298  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.842   1.412   4.624  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.049   3.657   3.584  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.381   4.000   1.226  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.939   0.370  -4.700  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.010   1.305  -3.723  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.322  -0.413  -3.990  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    3    1   53                                                  
CONECT    3    2   19    4   54                                             
CONECT    4   14    3    5   55                                             
CONECT    5    6    4                                                       
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11   57                                                  
CONECT   11   10   12   58                                                  
CONECT   12   11   13   59                                                  
CONECT   13   12    8   60                                                  
CONECT   14    4   49   15   61                                             
CONECT   15   21   16   22   14                                             
CONECT   16   17   15                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   20   21    3   17                                             
CONECT   20   19   62   63   64                                             
CONECT   21   15   19                                                       
CONECT   22   23   24   15   65                                             
CONECT   23   22   66                                                       
CONECT   24   25   22   67   68                                             
CONECT   25   24   26   49   69                                             
CONECT   26   29   27   28   25                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   73   74   75                                             
CONECT   29   34   26   30   76                                             
CONECT   30   31   29                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   77   78   79                                             
CONECT   33   31                                                            
CONECT   34   29   39   35   80                                             
CONECT   35   36   34                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   81   82   83                                             
CONECT   38   36                                                            
CONECT   39   34   49   40   84                                             
CONECT   40   41   39                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45   85                                                  
CONECT   45   44   46   86                                                  
CONECT   46   45   47   87                                                  
CONECT   47   46   48   88                                                  
CONECT   48   47   43   89                                                  
CONECT   49   14   50   39   25                                             
CONECT   50   49   90   91   92                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   39                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   50                                                            
CONECT   91   50                                                            
CONECT   92   50                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₂

Average Mass

690.7420 Da

Monoisotopic Mass

690.26763 Da

IUPAC Name

(1S,2R,4S,6S,7S,8R,9S,10S,11R,12S,13R)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

Traditional Name

(1S,2R,4S,6S,7S,8R,9S,10S,11R,12S,13R)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]2(C([H])([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(C([H])=C([H])[H])[C@]3(O[C@@]12OC3=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C38H42O12/c1-8-24-27(47-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29)49-34(44)37(24,7)50-38)35(4,5)30(46-21(3)40)28(45-20(2)39)31(36)48-33(43)23-17-13-10-14-18-23/h8-18,24-31,41H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0/s1

InChI Key

RNTVZXREBCHYPP-CWUCWMPNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Orthosiphon stamineus	JEOL database	Stampoulis, P., et al, Org. Lett. 1, 1367 (1999)

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	4.02	ALOGPS
logP	5.62	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.66 m³·mol⁻¹	ChemAxon
Polarizability	69.58 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

Not Available

References

General References

Stampoulis, P., et al. (1999). Stampoulis, P., et al, Org. Lett. 1, 1367 (1999). Org. Lett..

Showing NP-Card for staminolactone B (NP0038934)

MOL for NP0038934 (staminolactone B)

3D MOL for NP0038934 (staminolactone B)

3D SDF for NP0038934 (staminolactone B)

3D-SDF for NP0038934 (staminolactone B)

PDB for NP0038934 (staminolactone B)

3D PDB for NP0038934 (staminolactone B)

SMILES for NP0038934 (staminolactone B)

INCHI for NP0038934 (staminolactone B)

Structure for NP0038934 (staminolactone B)

3D Structure for NP0038934 (staminolactone B)