NP-MRD: Showing NP-Card for 3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al (NP0042731)

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Record Information

Version

2.0

Created at

2021-06-21 00:19:08 UTC

Updated at

2021-06-30 00:17:59 UTC

NP-MRD ID

NP0042731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al

Provided By

JEOL Database JEOL Logo

Description

3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al is found in Siphonodon celastrineus Griff. 3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al was first documented in 2013 (Kaweetripob, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102193D          

 83 87  0  0  0  0            999 V2000
   -3.7507    0.5315    2.9798 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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    0.0017   -2.0778   -4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.2070   -4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5507   -5.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    1.2059   -4.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.7761   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.1267   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -0.5217   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.0316   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.3480   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.8483   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    2.1228    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.3874   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.8620    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    0.4505    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.8514    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.2981    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  6
 31 32  1  0
 19 61  1  6
 32 33  1  0
 35 83  1  1
 26 30  1  0
 30 75  1  6
 20 22  1  0
 19 33  1  0
 33 12  1  0
  7  9  1  0
 14 12  1  0
 12 10  1  0
 10  9  1  0
 20 30  1  0
 15 17  1  0
 35 14  1  0
 15 14  2  0
  7  6  1  0
 17 19  1  0
 26 28  1  1
 24 25  1  0
 23 24  1  0
  7  8  1  1
  7 35  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  2 35  1  0
 23 22  1  0
  3  4  1  0
 20 21  1  1
 10 11  1  0
 24 26  1  0
  2  1  1  0
 33 34  1  1
 17 18  1  0
 20 19  1  0
 15 16  1  0
 26 27  1  0
 28 29  2  0
 30 31  1  0
 28 74  1  0
 25 70  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 22 65  1  0
 22 66  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 17 59  1  1
  8 48  1  0
  8 49  1  0
  8 50  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 10 53  1  1
  9 51  1  0
  9 52  1  0
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  3 40  1  1
  2 39  1  6
  4 41  1  0
  4 42  1  0
  4 43  1  0
 11 54  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 18 60  1  0
 16 58  1  0
M  END


  Mrv1652306212102193D          

 83 87  0  0  0  0            999 V2000
   -3.7507    0.5315    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    1.3631    3.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5567    1.7267    5.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8717    2.4849    4.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    2.5749    6.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3498    1.8439    6.4230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5537    1.3907    5.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5625    0.4530    5.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    2.6123    4.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9322    2.2347    3.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    3.4501    2.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    1.3184    2.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7552    2.2116    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.2515    2.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.9927    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.9290    2.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -1.4887    1.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2081   -2.1425    0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -0.3971    0.2523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3092   -0.9274   -1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2994   -2.0747   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -1.5019   -2.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8255   -1.7759   -3.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191   -0.5586   -4.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0142   -0.8919   -5.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    0.0495   -3.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1063    1.3643   -3.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.8369   -3.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -1.8226   -3.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3087   -1.7351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9532    1.0141   -0.7488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1609    1.6050    0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3200    0.5786    1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3405   -0.2161    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    0.6314    4.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6647    1.0764    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.4087    3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    0.2982    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    2.3053    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.7978    5.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    1.8474    4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    2.8261    5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    3.3636    4.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    2.8038    7.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    3.5389    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    2.4845    7.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.9664    7.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0266    4.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.9903    6.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -0.3914    6.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    3.3331    4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    3.1692    5.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.7486    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    3.9781    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.6241    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.9225    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    2.8333    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -2.6572    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.2644    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4547    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.2045   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -2.5975   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.8510   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -1.7388   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -0.8028   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -2.4449   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -2.6401   -3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.0778   -4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.2070   -4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5507   -5.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    1.2059   -4.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.7761   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.1267   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -0.5217   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.0316   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.3480   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.8483   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    2.1228    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.3874   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.8620    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    0.4505    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.8514    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.2981    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  6  0  0  0
 31 32  1  0  0  0  0
 19 61  1  6  0  0  0
 32 33  1  0  0  0  0
 35 83  1  1  0  0  0
 26 30  1  0  0  0  0
 30 75  1  6  0  0  0
 20 22  1  0  0  0  0
 19 33  1  0  0  0  0
 33 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
 20 30  1  0  0  0  0
 15 17  1  0  0  0  0
 35 14  1  0  0  0  0
 15 14  2  0  0  0  0
  7  6  1  0  0  0  0
 17 19  1  0  0  0  0
 26 28  1  1  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
  7  8  1  1  0  0  0
  7 35  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 35  1  0  0  0  0
 23 22  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  1  0  0  0
 10 11  1  0  0  0  0
 24 26  1  0  0  0  0
  2  1  1  0  0  0  0
 33 34  1  1  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 15 16  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 28 74  1  0  0  0  0
 25 70  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  6  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 17 59  1  1  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 10 53  1  1  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  3 40  1  1  0  0  0
  2 39  1  6  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
 11 54  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
 18 60  1  0  0  0  0
 16 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](C([H])=O)(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-16-8-11-26(3)14-20(33)30(7)22(21(26)17(16)2)23(34)24(35)25-27(4)12-10-19(32)28(5,15-31)18(27)9-13-29(25,30)6/h15-21,24-25,32-35H,8-14H2,1-7H3/t16-,17+,18-,19+,20+,21+,24-,25-,26-,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
WEXDTOHXUIUHOB-YCHFMEOQSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.05198058088058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,4aR,6aR,6bS,7S,8aR,11R,12S,12aR,14S,14aR,14bS)-3,7,13,14-tetrahydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.368673854333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.1476700405242

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.782837196299055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9699347881358644

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
137.61890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,4aR,6aR,6bS,7S,8aR,11R,12S,12aR,14S,14aR,14bS)-3,7,13,14-tetrahydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -3.7507    0.5315    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    1.3631    3.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5567    1.7267    5.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8717    2.4849    4.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    2.5749    6.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.8439    6.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    1.3907    5.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5625    0.4530    5.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    2.6123    4.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    2.2347    3.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    3.4501    2.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    1.3184    2.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7552    2.2116    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1063    1.3643   -3.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.8369   -3.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -1.8226   -3.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.3087   -1.7351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9532    1.0141   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    1.6050    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    0.5786    1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3405   -0.2161    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    0.6314    4.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6647    1.0764    2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.4087    3.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    0.2982    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    2.3053    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.7978    5.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    1.8474    4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    2.8261    5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227    3.3636    4.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540    2.8038    7.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    3.5389    5.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    2.4845    7.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.9664    7.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0266    4.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.9903    6.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -0.3914    6.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    3.3331    4.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    3.1692    5.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.7486    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    3.9781    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.6241    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    2.9225    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    2.8333    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -2.6572    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.2644    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4547    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    0.2045   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -2.5975   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.8510   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -1.7388   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -0.8028   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -2.4449   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -2.6401   -3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.0778   -4.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    0.2070   -4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.5507   -5.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    1.2059   -4.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.7761   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.1267   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -0.5217   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.0316   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    0.3480   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.8483   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    2.1228    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.3874   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.8620    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    0.4505    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.8514    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.2981    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  6
 31 32  1  0
 19 61  1  6
 32 33  1  0
 35 83  1  1
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 10 11  1  0
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 33 34  1  1
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  3 40  1  1
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 11 54  1  0
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 18 60  1  0
 16 58  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.751   0.532   2.980  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.833   1.363   3.892  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.557   1.727   5.217  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.872   2.485   4.999  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.644   2.575   6.107  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.350   1.844   6.423  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.554   1.391   5.176  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.563   0.453   5.706  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.073   2.612   4.472  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.932   2.235   3.258  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.382   3.450   2.647  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.211   1.318   2.199  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.755   2.212   1.357  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.690   0.252   2.889  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.807  -0.993   2.378  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.633  -1.929   2.983  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.162  -1.489   1.105  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.208  -2.143   0.385  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.535  -0.397   0.252  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.309  -0.927  -1.054  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.299  -2.075  -0.735  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.271  -1.502  -2.072  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.826  -1.776  -3.469  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.519  -0.559  -4.066  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.014  -0.892  -5.362  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.617   0.050  -3.156  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.106   1.364  -3.809  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.857  -0.837  -3.095  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.036  -1.823  -3.807  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.008   0.309  -1.735  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.953   1.014  -0.749  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.161   1.605   0.415  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.320   0.579   1.223  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.341  -0.216   2.101  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.470   0.631   4.171  0.00  0.00           C+0
HETATM   36  H   UNK     0      -4.665   1.076   2.726  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.038  -0.409   3.462  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.273   0.298   2.024  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.641   2.305   3.373  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.796   0.798   5.753  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.630   1.847   4.536  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.288   2.826   5.953  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.723   3.364   4.363  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.154   2.804   7.051  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.432   3.539   5.630  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.724   2.485   7.057  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.602   0.966   7.035  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.179   0.027   4.912  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.231   0.990   6.388  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.135  -0.391   6.260  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.693   3.333   4.164  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.700   3.169   5.183  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.828   1.749   3.645  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.826   3.978   3.334  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.506   1.624   0.819  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.300   2.922   1.982  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.246   2.833   0.620  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.736  -2.657   2.335  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.552  -2.264   1.396  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.864  -1.455   0.167  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.272   0.205  -0.188  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.635  -2.598  -1.633  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.844  -2.851  -0.116  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.209  -1.739  -0.241  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.569  -0.803  -2.173  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.146  -2.445  -1.704  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.499  -2.640  -3.463  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.002  -2.078  -4.129  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.750   0.207  -4.233  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.730  -1.551  -5.232  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.406   1.206  -4.851  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.987   1.776  -3.304  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.320   2.127  -3.801  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.643  -0.522  -2.387  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.197   1.032  -1.924  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.739   0.348  -0.382  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.470   1.848  -1.233  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.868   2.123   1.074  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.532   2.387  -0.014  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.987  -0.862   1.514  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.024   0.451   2.637  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.862  -0.851   2.850  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.750  -0.298   4.689  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   35    1   39                                             
CONECT    3    5    2    4   40                                             
CONECT    4    3   41   42   43                                             
CONECT    5    6    3   44   45                                             
CONECT    6    7    5   46   47                                             
CONECT    7    9    6    8   35                                             
CONECT    8    7   48   49   50                                             
CONECT    9    7   10   51   52                                             
CONECT   10   12    9   11   53                                             
CONECT   11   10   54                                                       
CONECT   12   13   33   14   10                                             
CONECT   13   12   55   56   57                                             
CONECT   14   12   35   15                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   58                                                       
CONECT   17   15   19   18   59                                             
CONECT   18   17   60                                                       
CONECT   19   61   33   17   20                                             
CONECT   20   22   30   21   19                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   23   65   66                                             
CONECT   23   24   22   67   68                                             
CONECT   24   25   23   26   69                                             
CONECT   25   24   70                                                       
CONECT   26   30   28   24   27                                             
CONECT   27   26   71   72   73                                             
CONECT   28   26   29   74                                                  
CONECT   29   28                                                            
CONECT   30   26   75   20   31                                             
CONECT   31   32   30   76   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   19   12   34                                             
CONECT   34   33   80   81   82                                             
CONECT   35   83   14    7    2                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(3S,4R,4aR,6aR,6bS,7S,8aR,11R,12S,12aR,14S,14aR,14bS)-3,7,13,14-tetrahydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde

Traditional Name

(3S,4R,4aR,6aR,6bS,7S,8aR,11R,12S,12aR,14S,14aR,14bS)-3,7,13,14-tetrahydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@](C([H])=O)(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H48O5/c1-16-8-11-26(3)14-20(33)30(7)22(21(26)17(16)2)23(34)24(35)25-27(4)12-10-19(32)28(5,15-31)18(27)9-13-29(25,30)6/h15-21,24-25,32-35H,8-14H2,1-7H3/t16-,17+,18-,19+,20+,21+,24-,25-,26-,27+,28-,29-,30-/m1/s1

InChI Key

WEXDTOHXUIUHOB-YCHFMEOQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Siphonodon celastrineus	JEOL database	Kaweetripob, W., et. al, Phytochem. 96, 404 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.8	ALOGPS
logP	3.37	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	137.62 m³·mol⁻¹	ChemAxon
Polarizability	56.05 Å³	ChemAxon
Number of Rings	5	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

Kaweetripob, W., et al. (2013). Kaweetripob, W., et. al, Phytochem. 96, 404 (2013). Phytochem..

Showing NP-Card for 3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al (NP0042731)

MOL for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

3D MOL for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

3D SDF for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

3D-SDF for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

PDB for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

3D PDB for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

SMILES for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

INCHI for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

Structure for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)

3D Structure for NP0042731 (3beta,11alpha,12,15alpha-tetrahydroxyurs-12-en-24-al)