NP-MRD: Showing NP-Card for Casearvestrin A (NP0024150)

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Record Information

Version

2.0

Created at

2021-06-19 16:36:43 UTC

Updated at

2021-06-29 23:48:17 UTC

NP-MRD ID

NP0024150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Casearvestrin A

Provided By

JEOL Database JEOL Logo

Description

Casearvestrin A is found in Casearia sylvestris. Casearvestrin A was first documented in 2002 (Oberlies, N. H., et al.). Based on a literature review very few articles have been published on Casearvestrin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118363D          

 76 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 11 18  1  0
 35 36  1  0
  3  2  1  0
 32 33  1  0
 31 26  1  0
  2  1  2  0
 26 27  1  0
 25 26  1  0
  9 31  1  0
 27 28  1  0
 19 20  1  0
 28 30  2  0
  9  7  1  0
 28 29  1  0
 20 21  1  0
  7  8  1  0
 31 32  1  0
  3  4  1  0
 32 69  1  6
 34 71  1  0
 34 72  1  0
 35 73  1  6
 11 52  1  1
 18 60  1  0
 10 50  1  0
 10 51  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  0
  2 39  1  0
  1 37  1  0
  1 38  1  0
 20 61  1  6
 23 62  1  0
 23 63  1  0
 23 64  1  0
 15 53  1  6
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 33 70  1  0
 26 65  1  1
 29 66  1  0
 29 67  1  0
 29 68  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
M  END


  Mrv1652306192118363D          

 76 78  0  0  0  0            999 V2000
   -2.0120   -4.3565    4.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -3.1795    4.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.0598    4.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -2.1971    4.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.9543    3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.3025    3.1213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5588    1.4665    2.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6137    1.8502    3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    1.0304    1.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4865    1.9990    1.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4157    1.5348   -0.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1664    2.6536   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    3.0041    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.4419    1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.2061   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3798    4.3336    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    5.4677   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    0.9638   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    0.6882   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.0411   -2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6589   -1.1103   -2.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.8830   -4.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -2.1104   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.1614   -4.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -0.6044   -1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.3991   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6899   -1.5360    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.6126    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -3.8076    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.6379    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.8953   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3953    2.1848   -0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2650    2.0799   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    2.5388    0.9721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4210    2.7334    2.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3438    3.2309    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -5.1217    5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -4.6003    5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -3.0403    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -3.0375    3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.3094    3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -2.3643    5.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.9434    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.0386    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.6712    3.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.8977    4.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.1223    3.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    2.8334    3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.0612    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    2.0908    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    3.0152    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.7523    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    4.0443   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    4.5095    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    3.4179   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    5.1652   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    6.3475   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    5.6360    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    5.3927   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    0.7289   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.6421   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.9409   -5.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -2.3238   -3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.9569   -4.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.2958    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -3.5195    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -4.2517   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -4.5413    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    3.0281   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    2.9422   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    1.7822    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.4635    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    3.5620    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    2.5308    3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    3.4052    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    4.1855    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 25  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 31 19  1  6  0  0  0
 22 24  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 32 34  1  0  0  0  0
 12 13  1  0  0  0  0
  7  6  1  1  0  0  0
 13 15  1  0  0  0  0
 34 35  1  0  0  0  0
 13 14  2  0  0  0  0
  6  5  1  0  0  0  0
 15 16  1  0  0  0  0
 35  7  1  0  0  0  0
 15 17  1  0  0  0  0
  5  3  2  0  0  0  0
  9 49  1  1  0  0  0
 11 18  1  0  0  0  0
 35 36  1  0  0  0  0
  3  2  1  0  0  0  0
 32 33  1  0  0  0  0
 31 26  1  0  0  0  0
  2  1  2  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
  9 31  1  0  0  0  0
 27 28  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  2  0  0  0  0
  9  7  1  0  0  0  0
 28 29  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  1  0  0  0  0
 32 69  1  6  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  6  0  0  0
 11 52  1  1  0  0  0
 18 60  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  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
 20 61  1  6  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 15 53  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 33 70  1  0  0  0  0
 26 65  1  1  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  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
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024150

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,15,17,20,22-23,25-26,31H,1,11-12,14H2,2-8H3/b16-10+/t17-,20-,22+,23+,25+,26-,27-,28-/m1/s1

> <INCHI_KEY>
PASSAFHUDJPXAL-BEEUCRQISA-N

> <FORMULA>
C28H40O8

> <MOLECULAR_WEIGHT>
504.62

> <EXACT_MASS>
504.272318248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.026314533871506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.055149544333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.456737486525089

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036423023393926

> <JCHEM_POLAR_SURFACE_AREA>
108.36

> <JCHEM_REFRACTIVITY>
133.18169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -2.0120   -4.3565    4.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -3.1795    4.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.0598    4.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -2.1971    4.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.9543    3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.3025    3.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.4665    2.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6137    1.8502    3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    1.0304    1.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4865    1.9990    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.5348   -0.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1664    2.6536   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    3.0041    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.4419    1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.2061   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3798    4.3336    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    5.4677   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    0.9638   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    0.6882   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.0411   -2.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6589   -1.1103   -2.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.8830   -4.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -2.1104   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.1614   -4.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -0.6044   -1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.3991   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6899   -1.5360    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.6126    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -3.8076    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.6379    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.8953   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3953    2.1848   -0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2650    2.0799   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    2.5388    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    2.7334    2.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3438    3.2309    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -5.1217    5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -4.6003    5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -3.0403    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -3.0375    3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.3094    3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -2.3643    5.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.9434    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.0386    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.6712    3.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.8977    4.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.1223    3.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    2.8334    3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.0612    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    2.0908    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    3.0152    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.7523    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    4.0443   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    4.5095    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    3.4179   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    5.1652   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1187    5.3927   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    0.7289   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.6421   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.9409   -5.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -2.3238   -3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.9569   -4.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.2958    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -3.5195    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -4.2517   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7269    3.0281   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    2.9422   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8021    4.1855    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 25  1  0
 11 10  1  0
 21 22  1  0
 18 19  2  0
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  2  1  2  0
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  8 46  1  0
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  4 40  1  0
  4 41  1  0
  4 42  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.012  -4.356   4.976  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.569  -3.180   4.515  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.391  -2.060   4.065  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.891  -2.197   4.160  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.779  -0.954   3.589  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.476   0.303   3.121  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.559   1.466   2.599  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.614   1.850   3.777  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.709   1.030   1.320  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.487   1.999   1.060  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.416   1.535  -0.073  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.166   2.654  -0.569  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.262   3.004   0.161  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.635   2.442   1.181  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.938   4.206  -0.472  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.380   4.334   0.012  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.143   5.468  -0.157  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.673   0.964  -1.238  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.641   0.688  -1.217  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.428  -0.041  -2.274  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.659  -1.110  -2.824  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.145  -0.883  -4.057  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.565  -2.110  -4.542  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.213   0.161  -4.688  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.559  -0.604  -1.595  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.382  -0.399  -0.184  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.690  -1.536   0.351  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.476  -2.613   0.613  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.620  -3.808   0.906  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.698  -2.638   0.586  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.544   0.895  -0.013  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.395   2.185  -0.239  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.265   2.080  -1.364  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.254   2.539   0.972  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.421   2.733   2.242  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.344   3.231   3.366  0.00  0.00           C+0
HETATM   37  H   UNK     0      -1.307  -5.122   5.286  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.065  -4.600   5.061  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.489  -3.040   4.470  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.240  -3.038   3.551  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.426  -1.309   3.813  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.196  -2.364   5.199  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.692  -0.943   3.556  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.212   0.039   2.361  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.044   0.671   3.985  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.153   1.898   4.729  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.195   1.122   3.902  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.154   2.833   3.626  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.245   0.061   1.542  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.109   2.091   1.956  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.131   3.015   0.853  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.095   0.752   0.291  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.964   4.044  -1.557  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.426   4.510   1.092  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.943   3.418  -0.199  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.886   5.165  -0.489  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.608   6.348  -0.613  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.078   5.636   0.924  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.119   5.393  -0.538  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.266   0.729  -2.118  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.818   0.642  -3.036  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.928  -1.941  -5.560  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.420  -2.324  -3.896  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.126  -2.957  -4.559  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.373  -0.296   0.266  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.760  -3.519   1.517  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.281  -4.252  -0.032  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.203  -4.541   1.469  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.727   3.028  -0.454  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.696   2.942  -1.499  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.034   1.782   1.122  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.804   3.463   0.750  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.727   3.562   2.043  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.161   2.531   3.566  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.797   3.405   4.296  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.802   4.186   3.082  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    1   39                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   40   41   42                                             
CONECT    5    6    3   43                                                  
CONECT    6    7    5   44   45                                             
CONECT    7    6   35    9    8                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10   49   31    7                                             
CONECT   10   11    9   50   51                                             
CONECT   11   10   12   18   52                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   53                                             
CONECT   16   15   54   55   56                                             
CONECT   17   15   57   58   59                                             
CONECT   18   19   11   60                                                  
CONECT   19   18   31   20                                                  
CONECT   20   25   19   21   61                                             
CONECT   21   22   20                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   62   63   64                                             
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   31   27   25   65                                             
CONECT   27   26   28                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28   66   67   68                                             
CONECT   30   28                                                            
CONECT   31   19   26    9   32                                             
CONECT   32   34   33   31   69                                             
CONECT   33   32   70                                                       
CONECT   34   32   35   71   72                                             
CONECT   35   34    7   36   73                                             
CONECT   36   35   74   75   76                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
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   11                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
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   -1.5694   -3.1795    4.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.0598    4.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -2.1971    4.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.9543    3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.3025    3.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.4665    2.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6137    1.8502    3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    1.0304    1.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4865    1.9990    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.5348   -0.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1664    2.6536   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    3.0041    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.4419    1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.2061   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3798    4.3336    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5648   -2.1104   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3823   -0.3991   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6899   -1.5360    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.6126    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -3.8076    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.6379    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.8953   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3953    2.1848   -0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2650    2.0799   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    2.5388    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    2.7334    2.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3438    3.2309    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -5.1217    5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -4.6003    5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -3.0403    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -3.0375    3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.3094    3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6918   -0.9434    3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0950    0.7523    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    4.0443   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    4.5095    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    3.4179   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    5.1652   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    6.3475   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1187    5.3927   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    0.7289   -2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.6421   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.9409   -5.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -2.3238   -3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.9569   -4.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735   -0.2958    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -3.5195    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -4.2517   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -4.5413    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    3.0281   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    2.9422   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    1.7822    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.4635    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7972    3.4052    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    4.1855    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,5S,6AS,7R,8R,10S,10as)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-5-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₂₈H₄₀O₈

Average Mass

504.6200 Da

Monoisotopic Mass

504.27232 Da

IUPAC Name

(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylpropanoate

Traditional Name

(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl 2-methylpropanoate

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

InChI Identifier

InChI=1S/C28H40O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,15,17,20,22-23,25-26,31H,1,11-12,14H2,2-8H3/b16-10+/t17-,20-,22+,23+,25+,26-,27-,28-/m1/s1

InChI Key

PASSAFHUDJPXAL-BEEUCRQISA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Casearia sylvestris	JEOL database	Oberlies, N. H., et al, J. Nat. Prod. 65, 95 (2002)

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	4.06	ChemAxon
logS	-4.9	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	108.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.18 m³·mol⁻¹	ChemAxon
Polarizability	55.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00045730

Chemspider ID

553025

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oberlies, N. H., et al. (2002). Oberlies, N. H., et al, J. Nat. Prod. 65, 95 (2002). J. Nat. Prod..

Showing NP-Card for Casearvestrin A (NP0024150)

MOL for NP0024150 (Casearvestrin A)

3D MOL for NP0024150 (Casearvestrin A)

3D SDF for NP0024150 (Casearvestrin A)

3D-SDF for NP0024150 (Casearvestrin A)

PDB for NP0024150 (Casearvestrin A)

3D PDB for NP0024150 (Casearvestrin A)

SMILES for NP0024150 (Casearvestrin A)

INCHI for NP0024150 (Casearvestrin A)

Structure for NP0024150 (Casearvestrin A)

3D Structure for NP0024150 (Casearvestrin A)