NP-MRD: Showing NP-Card for 3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide (NP0032189)

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Record Information

Version

2.0

Created at

2021-06-19 23:03:38 UTC

Updated at

2021-06-30 00:01:13 UTC

NP-MRD ID

NP0032189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide

Provided By

JEOL Database JEOL Logo

Description

3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide is found in Styrax tonkinensis. 3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide was first documented in 2006 (Wang, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101033D          

 81 87  0  0  0  0            999 V2000
   -2.5211   -0.7160   -5.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -0.9642    0.5874    6.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    1.8836    6.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    3.6973    4.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    3.2688    6.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.0916    5.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    1.3042    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.3544    4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.3916    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.8731    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -1.3266    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.3371    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    1.3348   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.9223    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 15  6  1  0
 30 31  1  0
 31 33  1  0
 33 34  1  0
 20 34  1  0
 27 30  1  0
 21 23  1  0
 15 16  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 16  1  0
 21 30  1  0
 25 26  1  0
 27 28  1  1
 20 19  1  0
 21 22  1  1
 34  9  1  0
 34 35  1  6
 11 17  1  0
 31 32  1  0
 17 19  1  0
  2  1  1  1
 11  9  1  0
  6 13  1  1
 24 25  1  0
 11 12  1  6
 12 13  1  0
 24 23  1  0
 27 29  1  0
 25 27  1  0
 30 74  1  6
 21 20  1  0
 19 18  1  0
 17 18  1  0
 11 15  1  0
  2  3  1  0
  9  8  1  0
 13 14  2  0
  8  7  1  0
  9 10  1  1
 24 64  1  0
 24 65  1  0
 25 66  1  6
 23 62  1  0
 23 63  1  0
 31 75  1  1
 33 77  1  0
 33 78  1  0
 20 58  1  1
 17 56  1  6
 19 57  1  1
  8 48  1  0
  8 49  1  0
  7 46  1  0
  7 47  1  0
 15 53  1  1
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
 16 54  1  0
 16 55  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 35 79  1  0
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 35 81  1  0
 32 76  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
M  END


  Mrv1652306202101033D          

 81 87  0  0  0  0            999 V2000
   -2.5211   -0.7160   -5.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.2210   -5.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8072    0.7100   -6.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.3984   -5.8250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1394   -2.3080   -4.5991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0544   -1.5651   -3.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3292   -2.5345   -2.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1167   -1.8979   -0.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6819   -0.4447   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2400   -0.6318   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    0.3463   -1.9329 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1169    0.1583   -2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.9506   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -1.3675   -3.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -0.3029   -3.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8264    0.5658   -4.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5144    1.8327   -1.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8023    2.2902   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.5114   -0.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8699    1.7222    0.8070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6498    2.5768    2.1242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7604    3.2108    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    3.7426    2.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8334    4.4724    3.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1490    3.5167    4.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2912    4.2694    5.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    2.3603    4.7511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6846    1.3725    5.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    2.8810    5.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    1.6361    3.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1972    0.3038    3.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1665    0.4855    3.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -0.4637    2.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1027    0.3526    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4310    0.5810    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.1257   -5.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -1.2598   -6.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.3883   -5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.1824   -7.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.0953   -6.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    1.5710   -6.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -1.0116   -5.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -2.0000   -6.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -3.0454   -4.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.8824   -4.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.4118   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -2.9162   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -2.5462    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -1.9195   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    0.2889   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.0430    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.3424   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -0.5416   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    1.0418   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.3871   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    2.4014   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    3.5250   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    1.4623    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    2.6069    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    3.3900    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    4.1905    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    3.3476    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    4.4821    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    5.0618    3.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    5.2142    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    3.0775    4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    4.8141    5.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    0.8906    5.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.5874    6.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    1.8836    6.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    3.6973    4.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    3.2688    6.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.0916    5.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    1.3042    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.3544    4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.3916    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.8731    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -1.3266    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.3371    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    1.3348   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.9223    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 15  6  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 27 30  1  0  0  0  0
 21 23  1  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 16  1  0  0  0  0
 21 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  1  0  0  0
 20 19  1  0  0  0  0
 21 22  1  1  0  0  0
 34  9  1  0  0  0  0
 34 35  1  6  0  0  0
 11 17  1  0  0  0  0
 31 32  1  0  0  0  0
 17 19  1  0  0  0  0
  2  1  1  1  0  0  0
 11  9  1  0  0  0  0
  6 13  1  1  0  0  0
 24 25  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 24 23  1  0  0  0  0
 27 29  1  0  0  0  0
 25 27  1  0  0  0  0
 30 74  1  6  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 31 75  1  1  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 20 58  1  1  0  0  0
 17 56  1  6  0  0  0
 19 57  1  1  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 15 53  1  1  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 32 76  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])([C@]3([H])O[C@]3([H])[C@]34OC(=O)[C@@]5(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]35[H])C([H])([H])C([H])([H])[C@@]24C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-22,31-32H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
JKOAMUFXXOUTGI-OGROKAHDSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.385755866253746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,9S,11R,12R,14R,15S,18S,23S)-9,12-dihydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.364623295666667

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.116456446366943

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.48830113326417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8456093596987335

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
131.4618

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,9S,11R,12R,14R,15S,18S,23S)-9,12-dihydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -2.5211   -0.7160   -5.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.2210   -5.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8072    0.7100   -6.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.3984   -5.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -2.3080   -4.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -1.5651   -3.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3292   -2.5345   -2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.8979   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -0.4447   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2400   -0.6318   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    0.3463   -1.9329 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1169    0.1583   -2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.9506   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871   -1.3675   -3.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -0.3029   -3.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5144    1.8327   -1.8202 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5522   -1.0430    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.3424   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -0.5416   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    1.0418   -4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    1.3871   -4.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    2.4014   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    3.5250   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4430    4.4821    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    5.0618    3.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    5.2142    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    3.0775    4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    4.8141    5.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    0.8906    5.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.5874    6.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    1.8836    6.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    3.6973    4.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    3.2688    6.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.0916    5.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    1.3042    3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.3544    4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.3916    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -0.8731    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -1.3266    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.3371    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    1.3348   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.9223    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 15  6  1  0
 30 31  1  0
 31 33  1  0
 33 34  1  0
 20 34  1  0
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 11  9  1  0
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 19 18  1  0
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  1 36  1  0
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 10 50  1  0
 10 51  1  0
 10 52  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      -2.521  -0.716  -5.853  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.066  -0.221  -5.765  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.807   0.710  -6.965  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.074  -1.398  -5.825  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.139  -2.308  -4.599  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.054  -1.565  -3.264  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.329  -2.535  -2.089  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.117  -1.898  -0.699  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.682  -0.445  -0.599  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.240  -0.632  -0.501  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.301   0.346  -1.933  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.117   0.158  -2.211  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.302  -0.951  -2.995  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.387  -1.367  -3.357  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.924  -0.303  -3.183  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.826   0.566  -4.460  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.514   1.833  -1.820  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.802   2.290  -1.419  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.726   2.511  -0.484  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.870   1.722   0.807  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.650   2.577   2.124  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.760   3.211   2.174  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.694   3.743   2.119  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.833   4.472   3.452  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.149   3.517   4.597  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.291   4.269   5.801  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.114   2.360   4.751  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.685   1.373   5.805  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.214   2.881   5.339  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.991   1.636   3.349  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.197   0.304   3.344  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.167   0.486   3.675  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.340  -0.464   2.017  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.103   0.353   0.709  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.431   0.581   0.575  0.00  0.00           C+0
HETATM   36  H   UNK     0      -3.223   0.126  -5.826  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.693  -1.260  -6.789  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.788  -1.388  -5.033  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.956   0.182  -7.914  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.219   1.095  -6.957  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.485   1.571  -6.951  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.949  -1.012  -5.918  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.255  -2.000  -6.725  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.670  -3.045  -4.673  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.073  -2.882  -4.637  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.327  -3.412  -2.163  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.355  -2.916  -2.165  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.573  -2.546   0.059  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.956  -1.920  -0.489  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.803   0.289  -0.657  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.552  -1.043   0.461  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.622  -1.342  -1.239  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.981  -0.542  -3.048  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.162   1.042  -4.518  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.552   1.387  -4.388  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.012   2.401  -2.578  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.367   3.525  -0.379  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.935   1.462   0.868  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.488   2.607   2.714  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.171   3.390   1.176  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.762   4.191   2.659  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.683   3.348   1.849  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.443   4.482   1.349  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.938   5.062   3.678  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.639   5.214   3.373  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.136   3.078   4.403  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.494   4.814   5.915  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.600   0.891   5.444  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.964   0.587   6.058  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.932   1.884   6.743  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.646   3.697   4.761  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.068   3.269   6.355  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.963   2.092   5.428  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.025   1.304   3.149  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.607  -0.354   4.118  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.584  -0.392   3.725  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.353  -0.873   2.023  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.338  -1.327   2.030  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.965  -0.337   0.320  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.683   1.335  -0.175  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.895   0.922   1.498  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4   16    1    3                                             
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42   43                                             
CONECT    5    6    4   44   45                                             
CONECT    6    7   15    5   13                                             
CONECT    7    6    8   46   47                                             
CONECT    8    9    7   48   49                                             
CONECT    9   34   11    8   10                                             
CONECT   10    9   50   51   52                                             
CONECT   11   17    9   12   15                                             
CONECT   12   11   13                                                       
CONECT   13    6   12   14                                                  
CONECT   14   13                                                            
CONECT   15    6   16   11   53                                             
CONECT   16   15    2   54   55                                             
CONECT   17   11   19   18   56                                             
CONECT   18   19   17                                                       
CONECT   19   20   17   18   57                                             
CONECT   20   34   19   21   58                                             
CONECT   21   23   30   22   20                                             
CONECT   22   21   59   60   61                                             
CONECT   23   21   24   62   63                                             
CONECT   24   25   23   64   65                                             
CONECT   25   26   24   27   66                                             
CONECT   26   25   67                                                       
CONECT   27   30   28   29   25                                             
CONECT   28   27   68   69   70                                             
CONECT   29   27   71   72   73                                             
CONECT   30   31   27   21   74                                             
CONECT   31   30   33   32   75                                             
CONECT   32   31   76                                                       
CONECT   33   31   34   77   78                                             
CONECT   34   33   20    9   35                                             
CONECT   35   34   79   80   81                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  174    0
END

RDKit          3D

81 87  0  0  0  0  0  0  0  0999 V2000
   -2.5211   -0.7160   -5.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(1S,2S,4S,5R,6S,9S,11R,12R,14R,15S,18S,23S)-9,12-dihydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

Traditional Name

(1S,2S,4S,5R,6S,9S,11R,12R,14R,15S,18S,23S)-9,12-dihydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])([C@]3([H])O[C@]3([H])[C@]34OC(=O)[C@@]5(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]35[H])C([H])([H])C([H])([H])[C@@]24C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C30H46O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-22,31-32H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1

InChI Key

JKOAMUFXXOUTGI-OGROKAHDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Styrax tonkinensis	JEOL database	Wang, F., et al, J. Nat. Prod. 69, 807 (2006)

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	4.17	ALOGPS
logP	4.36	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.46 m³·mol⁻¹	ChemAxon
Polarizability	55.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wang, F., et al. (2006). Wang, F., et al, J. Nat. Prod. 69, 807 (2006) . J. Nat. Prod..

Showing NP-Card for 3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide (NP0032189)

MOL for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D MOL for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D SDF for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D-SDF for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

PDB for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D PDB for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

SMILES for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

INCHI for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

Structure for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)

3D Structure for NP0032189 (3beta,6beta-dihydroxy-11alpha,12alpha-epoxyolean-28,13beta-olide)