NP-MRD: Showing NP-Card for caseabalansin D (NP0043601)

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Record Information

Version

1.0

Created at

2021-06-21 00:57:47 UTC

Updated at

2021-06-30 00:19:22 UTC

NP-MRD ID

NP0043601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caseabalansin D

Provided By

JEOL Database JEOL Logo

Description

caseabalansin D is found in Casearia balansae. It was first documented in 2013 (Wang, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102573D          

 80 82  0  0  0  0            999 V2000
    1.7212   -3.7118   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -2.8048   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.3654   -3.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.6127   -4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6107    0.7178   -1.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2318    1.2564   -0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134    0.7856   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    2.8311   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8999    3.5101   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    3.4095   -0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1013    2.9182    1.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7901    3.4667    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.3613    1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2162   -5.0406    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5169    1.8316    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.3033    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.3726    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
    1.7212   -3.7118   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -2.8048   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7056   -1.3426    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.2130    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.3971   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.8864   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.8608   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.8542   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  3  2  1  0
 17 25  1  0
  2  1  2  3
 25 26  1  0
  3  4  2  3
 14 15  1  0
 26 70  1  6
 15 16  2  0
  9 10  1  0
 11  9  1  0
 27 28  1  0
 12 13  1  0
 28 29  1  0
  9  7  1  0
 29 30  1  0
 15 27  1  0
 17 18  1  0
  7 26  1  0
 18 19  1  0
 14 32  1  6
 19 21  1  0
 19 20  2  0
 27 31  1  0
 32 33  1  0
 32 31  1  0
 33 34  1  0
 26 14  1  0
 34 35  1  0
  7  6  1  6
 34 36  2  0
 12 14  1  0
  7  8  1  0
  6  5  1  0
 21 23  1  0
 12 11  1  0
 23 24  1  0
  5  3  1  0
 21 22  1  0
 12 55  1  6
 11 53  1  0
 11 54  1  0
  9 49  1  1
 16 57  1  0
 17 58  1  1
 25 68  1  0
 25 69  1  0
 13 56  1  0
 27 71  1  1
 32 77  1  6
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  2 39  1  0
  1 37  1  0
  1 38  1  0
  4 40  1  0
  4 41  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 21 59  1  6
 35 78  1  0
 35 79  1  0
 35 80  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END


  Mrv1652306212102573D          

 80 82  0  0  0  0            999 V2000
    1.7212   -3.7118   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -2.8048   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.3654   -3.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.6127   -4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.8087   -1.9758 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6107    0.7178   -1.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2318    1.2564   -0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134    0.7856   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    2.8311   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8999    3.5101   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    3.4095   -0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1013    2.9182    1.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7901    3.4667    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.3613    1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5504    0.9318    2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.3586    3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.1055    3.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7408   -1.3238    3.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -1.8689    3.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -1.2525    4.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.3554    3.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9287   -4.0790    4.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -3.5424    1.8289 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0765   -4.9826    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    0.7897    2.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4530    0.7023    0.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0412    1.0390    2.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6405   -0.1498    2.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -0.0652    2.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6125   -1.3610    3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.2227    0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.8670    0.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0743   -0.5469    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -1.0001   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -2.4983   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3065   -1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -4.7606   -2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -3.4569   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -3.1735   -4.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0445   -5.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    0.4608   -4.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.0829   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.3289   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.1881   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    1.0359   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.3396    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.2803   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.9319   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    3.1471    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    3.1481   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    3.3657   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    4.5912   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.1784   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    4.5044   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    3.3484    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    4.4365    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.0102    4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.4401    4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -3.7447    3.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -3.7916    3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -5.1649    4.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -3.8348    5.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.9201    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -3.1846    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -5.3738    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -5.0406    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -5.6325    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.8316    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.3033    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.3726    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.9173    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339    0.0791    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    0.7759    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -1.5303    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.3426    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.2130    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.3971   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.8864   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.8608   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.8542   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 17 25  1  0  0  0  0
  2  1  2  3  0  0  0
 25 26  1  0  0  0  0
  3  4  2  3  0  0  0
 14 15  1  0  0  0  0
 26 70  1  6  0  0  0
 15 16  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 28 29  1  0  0  0  0
  9  7  1  0  0  0  0
 29 30  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
  7 26  1  0  0  0  0
 18 19  1  0  0  0  0
 14 32  1  6  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 26 14  1  0  0  0  0
 34 35  1  0  0  0  0
  7  6  1  6  0  0  0
 34 36  2  0  0  0  0
 12 14  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
 21 23  1  0  0  0  0
 12 11  1  0  0  0  0
 23 24  1  0  0  0  0
  5  3  1  0  0  0  0
 21 22  1  0  0  0  0
 12 55  1  6  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
  9 49  1  1  0  0  0
 16 57  1  0  0  0  0
 17 58  1  1  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 13 56  1  0  0  0  0
 27 71  1  1  0  0  0
 32 77  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  2 39  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 40  1  0  0  0  0
  4 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
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 21 59  1  6  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])=C3[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@]123

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O7/c1-9-17(4)12-13-28(8)19(6)14-24(31)29-22(26(33-11-3)36-27(29)34-20(7)30)15-21(16-23(28)29)35-25(32)18(5)10-2/h9,15,18-19,21,23-24,26-27,31H,1,4,10-14,16H2,2-3,5-8H3/t18-,19+,21-,23-,24+,26-,27+,28+,29+/m1/s1

> <INCHI_KEY>
TZUIFFFPPPAOBF-JIRODWGOSA-N

> <FORMULA>
C29H44O7

> <MOLECULAR_WEIGHT>
504.664

> <EXACT_MASS>
504.308703757

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.88823176660461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-(acetyloxy)-3-ethoxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.116460927666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.456789499296885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0364002730075415

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
137.05849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-(acetyloxy)-3-ethoxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
    1.7212   -3.7118   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -2.8048   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.3654   -3.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.6127   -4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.8087   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.7178   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    1.2564   -0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134    0.7856   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    2.8311   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8999    3.5101   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    3.4095   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    2.9182    1.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7901    3.4667    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.3613    1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5504    0.9318    2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.3586    3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.1055    3.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7408   -1.3238    3.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -1.8689    3.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -1.2525    4.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.3554    3.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9287   -4.0790    4.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -3.5424    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -4.9826    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    0.7897    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.7023    0.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0412    1.0390    2.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6405   -0.1498    2.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -0.0652    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -1.3610    3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.2227    0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.8670    0.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0743   -0.5469    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -1.0001   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -2.4983   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.3065   -1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166   -4.7606   -2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -3.4569   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -3.1735   -4.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0445   -5.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    0.4608   -4.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.0829   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.3289   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    1.1881   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    1.0359   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    1.3396    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.2803   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.9319   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    3.1471    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    3.1481   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    3.3657   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    4.5912   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.1784   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    4.5044   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    3.3484    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    4.4365    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.0102    4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.4401    4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -3.7447    3.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -3.7916    3.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -5.1649    4.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -3.8348    5.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.9201    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -3.1846    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -5.3738    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -5.0406    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -5.6325    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.8316    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.3033    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.3726    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.9173    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339    0.0791    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    0.7759    3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -1.5303    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.3426    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.2130    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    1.3971   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.8864   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.8608   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -2.8542   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  3  2  1  0
 17 25  1  0
  2  1  2  3
 25 26  1  0
  3  4  2  3
 14 15  1  0
 26 70  1  6
 15 16  2  0
  9 10  1  0
 11  9  1  0
 27 28  1  0
 12 13  1  0
 28 29  1  0
  9  7  1  0
 29 30  1  0
 15 27  1  0
 17 18  1  0
  7 26  1  0
 18 19  1  0
 14 32  1  6
 19 21  1  0
 19 20  2  0
 27 31  1  0
 32 33  1  0
 32 31  1  0
 33 34  1  0
 26 14  1  0
 34 35  1  0
  7  6  1  6
 34 36  2  0
 12 14  1  0
  7  8  1  0
  6  5  1  0
 21 23  1  0
 12 11  1  0
 23 24  1  0
  5  3  1  0
 21 22  1  0
 12 55  1  6
 11 53  1  0
 11 54  1  0
  9 49  1  1
 16 57  1  0
 17 58  1  1
 25 68  1  0
 25 69  1  0
 13 56  1  0
 27 71  1  1
 32 77  1  6
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  2 39  1  0
  1 37  1  0
  1 38  1  0
  4 40  1  0
  4 41  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 21 59  1  6
 35 78  1  0
 35 79  1  0
 35 80  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 22 60  1  0
 22 61  1  0
 22 62  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       1.721  -3.712  -2.688  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.114  -2.805  -3.464  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.034  -1.365  -3.226  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.370  -0.613  -4.122  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.702  -0.809  -1.976  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.611   0.718  -1.746  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.232   1.256  -0.406  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.713   0.786  -0.384  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.219   2.831  -0.375  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.900   3.510  -1.574  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.801   3.410  -0.225  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.101   2.918   1.043  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.790   3.467   2.172  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.046   1.361   1.119  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.550   0.932   2.446  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.144   0.359   3.442  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.617   0.106   3.378  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.741  -1.324   3.244  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.922  -1.869   3.640  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.852  -1.252   4.141  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.926  -3.355   3.325  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.929  -4.079   4.223  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.220  -3.542   1.829  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.076  -4.983   1.361  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.300   0.790   2.180  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.453   0.702   0.869  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.041   1.039   2.345  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.640  -0.150   2.841  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.061  -0.065   2.843  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.612  -1.361   3.405  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.317   1.223   0.952  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.123   0.867   0.228  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.074  -0.547   0.015  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.859  -1.000  -0.996  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.870  -2.498  -1.001  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.493  -0.307  -1.779  0.00  0.00           O+0
HETATM   37  H   UNK     0       1.717  -4.761  -2.970  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.236  -3.457  -1.768  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.629  -3.174  -4.368  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.101  -1.044  -5.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.259   0.461  -4.019  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.763  -1.083  -2.026  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.274  -1.329  -1.115  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.130   1.188  -2.590  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.572   1.036  -1.827  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.306   1.340   0.353  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.792  -0.280  -0.142  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.199   0.932  -1.355  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.794   3.147   0.506  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.920   3.148  -1.724  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.338   3.366  -2.502  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.968   4.591  -1.406  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.198   3.178  -1.109  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.874   4.504  -0.181  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.907   3.348   1.070  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.744   4.436   2.108  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.380  -0.010   4.321  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.075   0.440   4.317  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.928  -3.745   3.564  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.959  -3.792   3.983  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.844  -5.165   4.117  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.754  -3.835   5.276  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.535  -2.920   1.238  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.231  -3.185   1.597  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.082  -5.374   1.595  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.216  -5.041   0.277  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.824  -5.633   1.825  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.517   1.832   2.431  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.268   0.303   2.030  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.304  -0.373   0.718  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.402   1.917   2.893  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.434   0.079   1.823  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.383   0.776   3.467  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.239  -1.530   4.421  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.706  -1.343   3.429  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.286  -2.213   2.800  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.156   1.397  -0.728  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.869  -2.886  -0.796  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.575  -2.861  -0.250  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.172  -2.854  -1.990  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    1   39                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   40   41                                                  
CONECT    5    6    3   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    9   26    6    8                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10   11    7   49                                             
CONECT   10    9   50   51   52                                             
CONECT   11    9   12   53   54                                             
CONECT   12   13   14   11   55                                             
CONECT   13   12   56                                                       
CONECT   14   15   32   26   12                                             
CONECT   15   14   16   27                                                  
CONECT   16   17   15   57                                                  
CONECT   17   16   25   18   58                                             
CONECT   18   17   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   23   22   59                                             
CONECT   22   21   60   61   62                                             
CONECT   23   21   24   63   64                                             
CONECT   24   23   65   66   67                                             
CONECT   25   17   26   68   69                                             
CONECT   26   25   70    7   14                                             
CONECT   27   28   15   31   71                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   72   73                                             
CONECT   30   29   74   75   76                                             
CONECT   31   27   32                                                       
CONECT   32   14   33   31   77                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   78   79   80                                             
CONECT   36   34                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
    1.7212   -3.7118   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -2.8048   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.3654   -3.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -0.6127   -4.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.8087   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.7178   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    1.2564   -0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7134    0.7856   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    2.8311   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8999    3.5101   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    3.4095   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    2.9182    1.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7901    3.4667    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.3613    1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5504    0.9318    2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.3586    3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.1055    3.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7408   -1.3238    3.2435 O   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

C₂₉H₄₄O₇

Average Mass

504.6640 Da

Monoisotopic Mass

504.30870 Da

IUPAC Name

(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-(acetyloxy)-3-ethoxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2R)-2-methylbutanoate

Traditional Name

(1R,3R,5S,6aR,7S,8S,10S,10aR)-1-(acetyloxy)-3-ethoxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])=C3[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@]123

InChI Identifier

InChI=1S/C29H44O7/c1-9-17(4)12-13-28(8)19(6)14-24(31)29-22(26(33-11-3)36-27(29)34-20(7)30)15-21(16-23(28)29)35-25(32)18(5)10-2/h9,15,18-19,21,23-24,26-27,31H,1,4,10-14,16H2,2-3,5-8H3/t18-,19+,21-,23-,24+,26-,27+,28+,29+/m1/s1

InChI Key

TZUIFFFPPPAOBF-JIRODWGOSA-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
Casearia balansae	JEOL database	Wang, B., et al, J. Nat. Prod. 76, 1573 (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	4.55	ALOGPS
logP	5.12	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	137.06 m³·mol⁻¹	ChemAxon
Polarizability	55.89 Å³	ChemAxon
Number of Rings	3	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

Wang, B., et al. (2013). Wang, B., et al, J. Nat. Prod. 76, 1573 (2013). J. Nat. Prod..

Showing NP-Card for caseabalansin D (NP0043601)

MOL for NP0043601 (caseabalansin D)

3D MOL for NP0043601 (caseabalansin D)

3D SDF for NP0043601 (caseabalansin D)

3D-SDF for NP0043601 (caseabalansin D)

PDB for NP0043601 (caseabalansin D)

3D PDB for NP0043601 (caseabalansin D)

SMILES for NP0043601 (caseabalansin D)

INCHI for NP0043601 (caseabalansin D)

Structure for NP0043601 (caseabalansin D)

3D Structure for NP0043601 (caseabalansin D)