NP-MRD: Showing NP-Card for (13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid (NP0031805)

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Record Information

Version

2.0

Created at

2021-06-19 22:46:59 UTC

Updated at

2021-06-30 00:00:37 UTC

NP-MRD ID

NP0031805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1171306 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid is found in Nuxia sphaerocephala. (13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid was first documented in 2006 (Mambu, L., et al.). Based on a literature review very few articles have been published on CHEMBL1171306.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100473D          

 74 76  0  0  0  0            999 V2000
    1.5826    2.6875    4.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    2.4019    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2040    0.5942    1.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5064   -0.6499    0.2104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2094   -1.9425    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 31 32  1  0
 17 18  1  0
 21  6  1  0
 24 26  1  0
  5 41  1  6
 32 34  1  0
 24 25  1  1
  5  4  1  0
  6  7  1  0
 22 56  1  0
 22 57  1  0
 21 54  1  0
 21 55  1  0
 23 58  1  0
 23 59  1  0
  4 39  1  0
  4 40  1  0
  3 37  1  0
  3 38  1  0
  8 45  1  0
  8 46  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 31 72  1  0
 31 73  1  0
 34 74  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
  1 35  1  0
  1 36  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 19 52  1  0
 20 53  1  0
 18 51  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
M  END


  Mrv1652306202100473D          

 74 76  0  0  0  0            999 V2000
    1.5826    2.6875    4.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    2.4019    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.6927    3.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5514    0.3800    2.6198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2040    0.5942    1.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5064   -0.6499    0.2104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2094   -1.9425    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.9493    0.2386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3787   -1.9573   -0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -2.2586   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -1.7666   -0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -3.2987   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -3.7868   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013   -4.8095   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -5.8667   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -6.8324   -4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -6.7509   -4.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -7.7143   -5.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -5.7206   -4.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -4.7553   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -0.3140   -1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2643    0.2820   -1.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4559    1.5278   -0.5576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2109    1.2919    0.9562 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3951    0.4653    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    2.6811    1.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3561    3.6220    1.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0681    5.0788    1.9091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2503    6.0557    1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6700    6.1786    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.6750    2.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4264    6.8027    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    6.8878    2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    7.7735    3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    2.4364    5.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    3.1650    4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.4801    4.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    2.3512    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.3459    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.0306    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    1.3533    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.2015    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.8857    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -2.7946    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.0372    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.3146    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -3.6208   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -3.4084   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -5.9626   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -7.6487   -4.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2188   -7.5323   -6.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101   -5.6505   -5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334   -3.9531   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.2081   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.4049   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.5538   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.4680   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.8910   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.3104   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    1.0486    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.4256    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.1424    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    3.2260    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    3.2450    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    3.6355    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.4475    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    5.1246    2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    7.0446    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    6.3847   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    5.2653   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    7.0022    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    5.3999    3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    4.8064    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    8.4320    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
  4  3  1  0  0  0  0
 32 33  2  0  0  0  0
  3  2  1  0  0  0  0
 26 63  1  6  0  0  0
  2 26  1  0  0  0  0
  2  1  2  3  0  0  0
  8  9  1  0  0  0  0
  6  8  1  6  0  0  0
  9 10  1  0  0  0  0
 22 21  1  0  0  0  0
 10 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  2  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
 14 15  2  0  0  0  0
 28 29  1  0  0  0  0
 15 16  1  0  0  0  0
 24 23  1  0  0  0  0
 16 17  2  0  0  0  0
 29 31  1  0  0  0  0
 17 19  1  0  0  0  0
 24  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 31 32  1  0  0  0  0
 17 18  1  0  0  0  0
 21  6  1  0  0  0  0
 24 26  1  0  0  0  0
  5 41  1  6  0  0  0
 32 34  1  0  0  0  0
 24 25  1  1  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  1  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 34 74  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 18 51  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O5/c1-20(18-26(31)32)6-13-24-21(2)7-14-25-28(3,16-5-17-29(24,25)4)19-34-27(33)15-10-22-8-11-23(30)12-9-22/h8-12,15,20,24-25,30H,2,5-7,13-14,16-19H2,1,3-4H3,(H,31,32)/b15-10+/t20-,24+,25+,28+,29-/m0/s1

> <INCHI_KEY>
YCHBREPSJXLSOJ-HAFCEMPDSA-N

> <FORMULA>
C29H40O5

> <MOLECULAR_WEIGHT>
468.634

> <EXACT_MASS>
468.287574388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34316482184287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-[(1R,4aS,5S,8aS)-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.9749735589999995

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398666777668407

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.718328640681792

> <JCHEM_PKA_STRONGEST_BASIC>
-5.95473102654809

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
134.4178

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-[(1R,4aS,5S,8aS)-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    1.5826    2.6875    4.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    2.4019    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.6927    3.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.3800    2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    0.5942    1.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5064   -0.6499    0.2104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2094   -1.9425    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.9493    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -1.9573   -0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -2.2586   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -1.7666   -0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -3.2987   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -3.7868   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013   -4.8095   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -5.8667   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -6.8324   -4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -6.7509   -4.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -7.7143   -5.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -5.7206   -4.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -4.7553   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -0.3140   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.2820   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.5278   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.2919    0.9562 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3951    0.4653    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    2.6811    1.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3561    3.6220    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    5.0788    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    6.0557    1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6700    6.1786    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.6750    2.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    6.8027    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    6.8878    2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    7.7735    3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    2.4364    5.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    3.1650    4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.4801    4.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    2.3512    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.3459    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.0306    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    1.3533    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.2015    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.8857    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -2.7946    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.0372    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.3146    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -3.6208   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -3.4084   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -5.9626   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -7.6487   -4.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2188   -7.5323   -6.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101   -5.6505   -5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334   -3.9531   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.2081   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.4049   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.5538   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.4680   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.8910   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.3104   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    1.0486    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.4256    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.1424    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    3.2260    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    3.2450    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    3.6355    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.4475    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    5.1246    2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    7.0446    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    6.3847   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    5.2653   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    7.0022    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    5.3999    3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    4.8064    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    8.4320    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
  4  3  1  0
 32 33  2  0
  3  2  1  0
 26 63  1  6
  2 26  1  0
  2  1  2  3
  8  9  1  0
  6  8  1  6
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 22 21  1  0
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 31 32  1  0
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 21  6  1  0
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  5 41  1  6
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 24 25  1  1
  5  4  1  0
  6  7  1  0
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  7 42  1  0
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  7 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.583   2.688   4.268  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.808   2.402   3.207  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.509   1.693   3.405  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.551   0.380   2.620  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.204   0.594   1.128  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.506  -0.650   0.210  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.209  -1.942   0.654  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.043  -0.949   0.239  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.379  -1.957  -0.730  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.699  -2.259  -0.784  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.587  -1.767  -0.108  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.885  -3.299  -1.816  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.111  -3.787  -2.060  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.401  -4.809  -3.074  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.523  -5.867  -3.349  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.853  -6.832  -4.303  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.065  -6.751  -4.977  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.345  -7.714  -5.899  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.958  -5.721  -4.709  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.627  -4.755  -3.754  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.125  -0.314  -1.254  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.264   0.282  -1.418  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.456   1.528  -0.558  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.211   1.292   0.956  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.395   0.465   1.519  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.140   2.681   1.736  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.356   3.622   1.498  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.068   5.079   1.909  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.250   6.056   1.728  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.670   6.179   0.260  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.442   5.675   2.618  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.426   6.803   2.756  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.508   6.888   2.200  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.998   7.774   3.584  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.271   2.436   5.278  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.551   3.165   4.178  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.699   1.480   4.463  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.321   2.351   3.070  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.130  -0.346   3.077  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.559  -0.031   2.731  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.924   1.353   0.778  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.032  -2.201   1.689  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.293  -1.886   0.565  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.095  -2.795   0.034  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.607  -0.037   0.007  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.347  -1.315   1.226  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.003  -3.621  -2.354  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.969  -3.408  -1.506  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.579  -5.963  -2.819  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.168  -7.649  -4.515  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.219  -7.532  -6.283  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.910  -5.651  -5.226  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.333  -3.953  -3.550  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.198  -1.208  -1.887  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.851   0.405  -1.660  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.412   0.554  -2.470  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.029  -0.468  -1.192  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.475   1.891  -0.733  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.776   2.310  -0.920  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.322   1.049   1.504  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.611  -0.426   0.931  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.236   0.142   2.551  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.276   3.226   1.326  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.241   3.245   2.019  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.605   3.636   0.435  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.220   5.447   1.318  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.746   5.125   2.955  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.886   7.045   2.038  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.803   6.385  -0.376  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.152   5.265  -0.103  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.379   7.002   0.126  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.111   5.400   3.627  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.979   4.806   2.220  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.724   8.432   3.574  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    3   26    1                                                  
CONECT    3    4    2   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    6   24   41    4                                             
CONECT    6    8    5   21    7                                             
CONECT    7    6   42   43   44                                             
CONECT    8    9    6   45   46                                             
CONECT    9    8   10                                                       
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   51                                                       
CONECT   19   17   20   52                                                  
CONECT   20   19   14   53                                                  
CONECT   21   22    6   54   55                                             
CONECT   22   21   23   56   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   23    5   26   25                                             
CONECT   25   24   60   61   62                                             
CONECT   26   63    2   27   24                                             
CONECT   27   26   28   64   65                                             
CONECT   28   27   29   66   67                                             
CONECT   29   30   28   31   68                                             
CONECT   30   29   69   70   71                                             
CONECT   31   29   32   72   73                                             
CONECT   32   33   31   34                                                  
CONECT   33   32                                                            
CONECT   34   32   74                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
    1.5826    2.6875    4.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    2.4019    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.6927    3.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.3800    2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    0.5942    1.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5064   -0.6499    0.2104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2094   -1.9425    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -0.9493    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -1.9573   -0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -2.2586   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -1.7666   -0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -3.2987   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -3.7868   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013   -4.8095   -3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -5.8667   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -6.8324   -4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -6.7509   -4.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -7.7143   -5.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -5.7206   -4.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -4.7553   -3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -0.3140   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.2820   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.5278   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.2919    0.9562 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3951    0.4653    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    2.6811    1.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3561    3.6220    1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    5.0788    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    6.0557    1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6700    6.1786    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.6750    2.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    6.8027    2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    6.8878    2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    7.7735    3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    2.4364    5.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    3.1650    4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    1.4801    4.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    2.3512    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.3459    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.0306    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    1.3533    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.2015    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.8857    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -2.7946    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.0372    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.3146    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -3.6208   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689   -3.4084   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -5.9626   -2.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -7.6487   -4.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2188   -7.5323   -6.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9101   -5.6505   -5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334   -3.9531   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.2081   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.4049   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.5538   -2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.4680   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.8910   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.3104   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    1.0486    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -0.4256    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.1424    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    3.2260    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    3.2450    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    3.6355    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.4475    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    5.1246    2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    7.0446    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    6.3847   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    5.2653   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    7.0022    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    5.3999    3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788    4.8064    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    8.4320    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
  4  3  1  0
 32 33  2  0
  3  2  1  0
 26 63  1  6
  2 26  1  0
  2  1  2  3
  8  9  1  0
  6  8  1  6
  9 10  1  0
 22 21  1  0
 10 12  1  0
 26 27  1  0
 12 13  2  0
 22 23  1  0
 10 11  2  0
 27 28  1  0
 13 14  1  0
  6  5  1  0
 14 15  2  0
 28 29  1  0
 15 16  1  0
 24 23  1  0
 16 17  2  0
 29 31  1  0
 17 19  1  0
 24  5  1  0
 19 20  2  0
 20 14  1  0
 31 32  1  0
 17 18  1  0
 21  6  1  0
 24 26  1  0
  5 41  1  6
 32 34  1  0
 24 25  1  1
  5  4  1  0
  6  7  1  0
 22 56  1  0
 22 57  1  0
 21 54  1  0
 21 55  1  0
 23 58  1  0
 23 59  1  0
  4 39  1  0
  4 40  1  0
  3 37  1  0
  3 38  1  0
  8 45  1  0
  8 46  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  1
 31 72  1  0
 31 73  1  0
 34 74  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
  1 35  1  0
  1 36  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 19 52  1  0
 20 53  1  0
 18 51  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₅

Average Mass

468.6340 Da

Monoisotopic Mass

468.28757 Da

IUPAC Name

(3S)-5-[(1R,4aS,5S,8aS)-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpentanoic acid

Traditional Name

(3S)-5-[(1R,4aS,5S,8aS)-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O5/c1-20(18-26(31)32)6-13-24-21(2)7-14-25-28(3,16-5-17-29(24,25)4)19-34-27(33)15-10-22-8-11-23(30)12-9-22/h8-12,15,20,24-25,30H,2,5-7,13-14,16-19H2,1,3-4H3,(H,31,32)/b15-10+/t20-,24+,25+,28+,29-/m0/s1

InChI Key

YCHBREPSJXLSOJ-HAFCEMPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nuxia sphaerocephala	JEOL database	Mambu, L., et al, Phytochemistry 67, 444 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	6.97	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.42 m³·mol⁻¹	ChemAxon
Polarizability	55.34 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

Not Available

Chemspider ID

9729330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11554552

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mambu, L., et al. (2006). Mambu, L., et al, Phytochemistry 67, 444 (2006) . Phytochem..

Showing NP-Card for (13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid (NP0031805)

MOL for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

3D MOL for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

3D SDF for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

3D-SDF for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

PDB for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

3D PDB for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

SMILES for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

INCHI for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

Structure for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)

3D Structure for NP0031805 ((13S)-ent-18-(E)-coumaroyloxy-8(17)-labden-15-oic acid)