Np mrd loader

Showing NP-Card for cinnafragrin C (NP0032360)

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Record Information
Version2.0
Created at2021-06-19 23:10:41 UTC
Updated at2021-06-30 00:01:29 UTC
NP-MRD IDNP0032360
Secondary Accession NumbersNone
Natural Product Identification
Common Namecinnafragrin C
Provided ByJEOL DatabaseJEOL Logo
Description cinnafragrin C is found in Cinnamosma fragrans. cinnafragrin C was first documented in 2006 (Harinantenaina, L., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032360 (cinnafragrin C)


  Mrv1652306202101103D          

135143  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0032360 (cinnafragrin C)

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
   -5.3063   -0.5057    3.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -0.6806    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.0431    2.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -1.7535    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.0616    1.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3286   -1.2107    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.6551   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.7277   -2.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9502   -1.2256   -3.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3614   -2.9008 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8968   -0.8839   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.1318   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    0.4119   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.5128    0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4382   -0.5911   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661   -0.0588    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -0.3966   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.0975    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -1.1091   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.2689   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.7442    1.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9889   -0.1508    2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    2.0434    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    3.2509    2.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.8646    3.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    2.0108    3.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4547    2.9822    3.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    1.1810    4.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.1649    2.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    0.0046    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0982   -1.0705    2.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -1.9519    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -2.9831    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -1.9151    2.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    1.3613   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    2.6344   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.8260   -1.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1145    4.5058   -2.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    5.3917   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    5.9885   -2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    5.6667   -0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    3.4201   -2.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6790    4.6095   -3.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    5.5216   -4.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    5.5421   -2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    4.0482   -4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    2.9212   -5.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    1.7497   -4.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    2.1143   -3.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7122    2.2872   -4.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.9660   -2.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7566    0.6099   -1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -3.1376   -1.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1456   -3.6347   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8238   -3.5838   -3.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -3.9945   -0.3385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6314   -3.7305   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -5.5195   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -6.3192    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -6.0051    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -4.5537    2.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6231   -4.1623    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -4.5590    3.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -3.5849    0.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3720    0.3616    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -1.3914    3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -0.3319    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -1.7916    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.1500    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8108   -0.3362   -3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5832    3.7772    4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    2.4418    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.6049    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    3.6572    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.8205    5.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6866    1.8739    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3013   -3.5513    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    2.8470   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6132    5.2006   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032360 (cinnafragrin C)


  Mrv1652306202101103D          

135143  0  0  0  0            999 V2000
   -5.3063   -0.5057    3.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -0.6806    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.0431    2.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -1.7535    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.0616    1.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3286   -1.2107    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.6551   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.7277   -2.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9502   -1.2256   -3.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3614   -2.9008 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8968   -0.8839   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.1318   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    0.4119   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.5128    0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4382   -0.5911   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661   -0.0588    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -0.3966   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2946   -1.1091   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.2689   -1.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3945    0.7442    1.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9889   -0.1508    2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6996    3.2509    2.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])=O)C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]1([H])O[C@]2([H])O[C@@]([H])(O[C@@]3([H])C4=C(C(=O)OC4([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]3([H])OC(=O)C([H])([H])[H])C3=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]23O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H70O14/c1-26(53)59-32-22-30(50(57,25-52)48(11)20-14-17-44(4,5)37(32)48)42-64-43-51(65-42)31(23-33(60-27(2)54)38-45(6,7)18-15-21-49(38,51)12)41(63-43)62-35-29-24-58-40(56)34(29)47(10)19-13-16-46(8,9)39(47)36(35)61-28(3)55/h22-23,25,32-33,35-39,41-43,57H,13-21,24H2,1-12H3/t32-,33-,35+,36-,37+,38+,39+,41-,42-,43+,47-,48+,49+,50-,51+/m1/s1

> <INCHI_KEY>
YTOQPRPHVXEGPA-NPXINYFDSA-N

> <FORMULA>
C51H70O14

> <MOLECULAR_WEIGHT>
907.107

> <EXACT_MASS>
906.476556934

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.63392380899523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,8R,11R,13S,15S)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-{[(4S,5S,5aS,9aS)-5-(acetyloxy)-6,6,9a-trimethyl-1-oxo-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-4-yl]oxy}-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.7722053126666655

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.403324074606182

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.801144673191747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8935782257501503

> <JCHEM_POLAR_SURFACE_AREA>
179.42

> <JCHEM_REFRACTIVITY>
233.1170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,8R,11R,13S,15S)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-11-{[(4S,5S,5aS,9aS)-5-(acetyloxy)-6,6,9a-trimethyl-1-oxo-3H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-4-yl]oxy}-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032360 (cinnafragrin C)

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
   -5.3063   -0.5057    3.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -0.6806    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.0431    2.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -1.7535    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.0616    1.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3286   -1.2107    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.6551   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -0.7277   -2.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9502   -1.2256   -3.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -0.3614   -2.9008 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8968   -0.8839   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.1318   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    0.4119   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.5128    0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4382   -0.5911   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661   -0.0588    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -0.3966   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.0975    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -1.1091   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.2689   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.7442    1.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9889   -0.1508    2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439    2.0434    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    3.2509    2.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.8646    3.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    2.0108    3.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4547    2.9822    3.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    1.1810    4.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.1649    2.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    0.0046    1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0982   -1.0705    2.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -1.9519    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -2.9831    3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -1.9151    2.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    1.3613   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    2.6344   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    3.8260   -1.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1145    4.5058   -2.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    5.3917   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    5.9885   -2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    5.6667   -0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    3.4201   -2.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6790    4.6095   -3.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6878    5.5216   -4.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    5.5421   -2.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    4.0482   -4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    2.9212   -5.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    1.7497   -4.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    2.1143   -3.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7122    2.2872   -4.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.9660   -2.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7566    0.6099   -1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -3.1376   -1.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1456   -3.6347   -1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -3.2992   -2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -3.5838   -3.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -3.9945   -0.3385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6314   -3.7305   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -5.5195   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -6.3192    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -6.0051    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -4.5537    2.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6231   -4.1623    3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -4.5590    3.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -3.5849    0.9925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3720    0.3616    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -1.3914    3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -0.3319    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -1.7916    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -0.1500    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.6885   -3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.3362   -3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.1952    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -1.5126    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.8026   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -2.3364   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -1.1060    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.3272    3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363   -0.3993    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    1.8495    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    2.3503    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    3.8563    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    3.8948    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    2.3328    4.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    3.7772    4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    2.4418    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.6049    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    3.6572    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    1.8205    5.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.7007    4.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    0.4026    4.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.8739    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    0.4026    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -3.6727    4.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.4976    4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -3.5513    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    2.8470   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5298    6.5258   -3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    5.2006   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    6.6962   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032360 (cinnafragrin C)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.306  -0.506   3.103  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.888  -0.681   2.653  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.964   0.043   2.993  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.801  -1.754   1.820  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.496  -2.062   1.300  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.329  -1.211   0.069  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.295  -1.655  -1.206  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.029  -0.728  -2.382  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.950  -1.226  -3.167  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.146  -0.361  -2.901  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.897  -0.884  -1.798  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.026   0.132  -0.803  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.402   0.412  -0.589  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.010  -0.513   0.311  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.438  -0.591  -0.108  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.466  -0.059   0.552  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.665  -0.397  -0.224  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.808  -0.098   0.067  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.295  -1.109  -1.326  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.875  -1.269  -1.338  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.394   0.744   1.825  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.989  -0.151   2.935  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.244   2.043   1.704  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.700   3.251   2.477  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.885   2.865   3.704  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.636   2.011   3.351  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.455   2.982   3.080  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.240   1.181   4.586  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.890   1.165   2.046  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.876   0.005   1.779  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.098  -1.071   2.712  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.073  -1.952   2.860  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.430  -2.983   3.885  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.019  -1.915   2.243  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.380   1.361  -1.343  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.604   2.634  -0.978  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.015   3.826  -1.692  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.115   4.506  -2.319  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.799   5.392  -1.545  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.925   5.989  -2.333  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.551   5.667  -0.380  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.055   3.420  -2.764  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.679   4.609  -3.600  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.688   5.522  -4.350  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.464   5.542  -2.639  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.703   4.048  -4.620  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.145   2.921  -5.478  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.724   1.750  -4.601  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.626   2.114  -3.569  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.712   2.287  -4.333  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.473   0.966  -2.496  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.757   0.610  -1.951  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.472  -3.138  -1.523  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.146  -3.635  -1.754  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.300  -3.299  -2.821  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.824  -3.584  -3.919  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.108  -3.994  -0.339  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.631  -3.731  -0.211  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.924  -5.519  -0.659  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.216  -6.319   0.427  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.825  -6.005   1.780  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.534  -4.554   2.234  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.623  -4.162   3.252  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.201  -4.559   3.031  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.352  -3.585   0.993  0.00  0.00           C+0
HETATM   66  H   UNK     0      -5.372   0.362   3.766  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.632  -1.391   3.654  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.951  -0.332   2.237  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.724  -1.792   2.030  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.195  -0.150   0.278  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.923  -0.689  -3.013  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.811  -0.336  -3.766  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.520  -0.195   0.111  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.572  -1.513   0.203  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.469  -0.803  -2.240  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.636  -2.336  -1.331  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.465  -1.106   3.032  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.991   0.327   3.914  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.036  -0.399   2.720  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.271   1.849   2.041  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.337   2.350   0.653  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.078   3.856   1.806  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.536   3.895   2.773  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.538   2.333   4.405  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.583   3.777   4.234  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.533   2.442   2.839  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.245   3.605   3.957  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.672   3.657   2.244  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.160   1.821   5.474  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.264   0.701   4.457  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.971   0.403   4.816  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.687   1.874   1.224  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.865   0.403   1.931  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.593  -3.673   4.017  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.634  -2.498   4.843  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.301  -3.551   3.550  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.279   2.847  -0.151  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.469   4.475  -0.953  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.530   6.526  -3.198  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.613   5.201  -2.650  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.473   6.696  -1.703  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.912   3.076  -2.159  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.229   6.259  -4.956  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.066   6.105  -3.666  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.035   4.986  -5.035  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.204   4.984  -2.055  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.797   6.052  -1.936  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.003   6.318  -3.195  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.585   3.671  -4.083  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.071   4.849  -5.274  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.924   2.584  -6.172  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.313   3.272  -6.096  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.390   0.921  -5.236  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.627   1.397  -4.090  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.906   1.430  -4.988  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.718   3.157  -4.986  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.575   2.373  -3.667  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.812  -3.172  -2.551  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.375  -3.074  -2.739  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.045  -4.188   0.691  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.189  -4.169  -1.046  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.877  -2.665  -0.200  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.386  -5.680  -1.600  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.904  -5.985  -0.828  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.326  -7.389   0.212  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.141  -6.107   0.421  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.908  -6.175   1.722  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.452  -6.723   2.522  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.368  -3.244   3.789  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.736  -4.941   4.017  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.603  -4.035   2.787  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.961  -3.560   3.409  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.361  -4.895   2.412  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.256  -5.229   3.897  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.287  -3.696   0.727  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   65    6    4   69                                             
CONECT    6    5    7   70                                                  
CONECT    7    6   53    8                                                  
CONECT    8   52    7    9   71                                             
CONECT    9   10    8                                                       
CONECT   10   51   11    9   72                                             
CONECT   11   12   10                                                       
CONECT   12   35   11   13   73                                             
CONECT   13   14   12                                                       
CONECT   14   15   30   13   74                                             
CONECT   15   14   16   20                                                  
CONECT   16   21   15   17                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17                                                       
CONECT   20   15   19   75   76                                             
CONECT   21   16   29   23   22                                             
CONECT   22   21   77   78   79                                             
CONECT   23   21   24   80   81                                             
CONECT   24   23   25   82   83                                             
CONECT   25   24   26   84   85                                             
CONECT   26   29   25   27   28                                             
CONECT   27   26   86   87   88                                             
CONECT   28   26   89   90   91                                             
CONECT   29   30   21   26   92                                             
CONECT   30   14   29   31   93                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   94   95   96                                             
CONECT   34   32                                                            
CONECT   35   51   36   12                                                  
CONECT   36   35   37   97                                                  
CONECT   37   38   36   42   98                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   99  100  101                                             
CONECT   41   39                                                            
CONECT   42   37   49   43  102                                             
CONECT   43   44   46   45   42                                             
CONECT   44   43  103  104  105                                             
CONECT   45   43  106  107  108                                             
CONECT   46   47   43  109  110                                             
CONECT   47   48   46  111  112                                             
CONECT   48   47   49  113  114                                             
CONECT   49   50   51   42   48                                             
CONECT   50   49  115  116  117                                             
CONECT   51   35   10   49   52                                             
CONECT   52    8   51                                                       
CONECT   53    7   54   55   57                                             
CONECT   54   53  118                                                       
CONECT   55   53  119   56                                                  
CONECT   56   55                                                            
CONECT   57   58   59   65   53                                             
CONECT   58   57  120  121  122                                             
CONECT   59   60   57  123  124                                             
CONECT   60   61   59  125  126                                             
CONECT   61   60   62  127  128                                             
CONECT   62   63   64   61   65                                             
CONECT   63   62  129  130  131                                             
CONECT   64   62  132  133  134                                             
CONECT   65    5   62   57  135                                             
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    8                                                            
CONECT   72   10                                                            
CONECT   73   12                                                            
CONECT   74   14                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   59                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   61                                                            
CONECT  128   61                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   64                                                            
CONECT  134   64                                                            
CONECT  135   65                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  286    0
END
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3D PDB for NP0032360 (cinnafragrin C)

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SMILES for NP0032360 (cinnafragrin C)
[H]O[C@]1(C([H])=O)C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]1([H])O[C@]2([H])O[C@@]([H])(O[C@@]3([H])C4=C(C(=O)OC4([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]3([H])OC(=O)C([H])([H])[H])C3=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]23O1
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INCHI for NP0032360 (cinnafragrin C)
InChI=1S/C51H70O14/c1-26(53)59-32-22-30(50(57,25-52)48(11)20-14-17-44(4,5)37(32)48)42-64-43-51(65-42)31(23-33(60-27(2)54)38-45(6,7)18-15-21-49(38,51)12)41(63-43)62-35-29-24-58-40(56)34(29)47(10)19-13-16-46(8,9)39(47)36(35)61-28(3)55/h22-23,25,32-33,35-39,41-43,57H,13-21,24H2,1-12H3/t32-,33-,35+,36-,37+,38+,39+,41-,42-,43+,47-,48+,49+,50-,51+/m1/s1
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SynonymsNot Available
Chemical FormulaC51H70O14
Average Mass907.1070 Da
Monoisotopic Mass906.47656 Da
IUPAC Name(1S,2S,7S,8R,11R,13S,15S)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-11-{[(4S,5S,5aS,9aS)-5-(acetyloxy)-6,6,9a-trimethyl-1-oxo-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-4-yl]oxy}-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate
Traditional Name(1S,2S,7S,8R,11R,13S,15S)-15-[(1S,4R,4aS,8aS)-4-(acetyloxy)-1-formyl-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-11-{[(4S,5S,5aS,9aS)-5-(acetyloxy)-6,6,9a-trimethyl-1-oxo-3H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-4-yl]oxy}-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.0^{1,13}.0^{2,7}]hexadec-9-en-8-yl acetate
CAS Registry NumberNot Available
SMILES
[H]O[C@]1(C([H])=O)C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]1([H])O[C@]2([H])O[C@@]([H])(O[C@@]3([H])C4=C(C(=O)OC4([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]3([H])OC(=O)C([H])([H])[H])C3=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]23O1
InChI Identifier
InChI=1S/C51H70O14/c1-26(53)59-32-22-30(50(57,25-52)48(11)20-14-17-44(4,5)37(32)48)42-64-43-51(65-42)31(23-33(60-27(2)54)38-45(6,7)18-15-21-49(38,51)12)41(63-43)62-35-29-24-58-40(56)34(29)47(10)19-13-16-46(8,9)39(47)36(35)61-28(3)55/h22-23,25,32-33,35-39,41-43,57H,13-21,24H2,1-12H3/t32-,33-,35+,36-,37+,38+,39+,41-,42-,43+,47-,48+,49+,50-,51+/m1/s1
InChI KeyYTOQPRPHVXEGPA-NPXINYFDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cinnamosma fragransJEOL database
    • Harinantenaina, L., et al, J. Nat. Prod. 69, 1193 (2006)  
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.55ALOGPS
logP6.77ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area179.42 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity233.12 m³·mol⁻¹ChemAxon
Polarizability96.63 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Harinantenaina, L., et al. (2006). Harinantenaina, L., et al, J. Nat. Prod. 69, 1193 (2006)  . J. Nat. Prod..