NP-MRD: Showing NP-Card for 2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+ (NP0031298)

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Record Information

Version

2.0

Created at

2021-06-19 22:25:11 UTC

Updated at

2021-06-29 23:59:47 UTC

NP-MRD ID

NP0031298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+

Provided By

JEOL Database JEOL Logo

Description

(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate) belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+ is found in Daucus carota. 2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+ was first documented in 2005 (Ahmed, A. A., et al.). Based on a literature review very few articles have been published on (1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100253D          

 75 78  0  0  0  0            999 V2000
    0.3885   -1.9152    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.5695    3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2982   -0.7102    2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.5090    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7542    0.8133    1.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0034    0.0895   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2682    1.1160   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.8498   -0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5475   -0.0851    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.3885   -1.9152    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.5695    3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.4919    4.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3036    0.5090    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7542    0.8133    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.0895   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5475   -0.0851    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1247    1.5690   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    2.2757   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    2.2402    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7 12  1  0
 15 17  1  0
 13 24  1  0
 15 16  2  0
  7  9  1  0
  9 10  1  0
 12 38  1  0
  9 11  1  0
 12 54  1  1
  5  4  1  0
 38 28  1  0
  4  2  1  0
 13 14  1  0
  2  3  2  0
  2  1  1  0
  7  8  1  6
 32 33  2  0
 12 13  1  0
 33 34  1  0
 38 39  1  6
 34 35  2  0
 28 27  1  0
 35 36  1  0
 28 29  1  0
 36 37  2  0
 37 32  1  0
 25 24  1  0
 17 18  2  0
 29 30  1  0
 18 19  1  0
 38  5  1  0
 19 20  2  0
 30 32  1  0
 20 22  1  0
  5  6  1  0
 22 23  2  0
 23 17  1  0
 30 31  2  0
 20 21  1  0
  6  7  1  0
 25 26  1  0
 27 25  2  0
 28 67  1  1
 27 66  1  0
 13 55  1  6
 24 61  1  0
 24 62  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  9 47  1  6
  8 46  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 18 56  1  0
 19 57  1  0
 22 59  1  0
 23 60  1  0
 21 58  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END


  Mrv1652306202100253D          

 75 78  0  0  0  0            999 V2000
    0.3885   -1.9152    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.5695    3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.4919    4.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -0.7102    2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.5090    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7542    0.8133    1.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0034    0.0895   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2682    1.1160   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.8498   -0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5475   -0.0851    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -2.0499    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.5889   -0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3531   -0.8351   -2.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4998   -1.5262   -2.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -1.3776   -3.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.6725   -4.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -2.1827   -4.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -3.1608   -3.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.8889   -3.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -3.6442   -5.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -4.3802   -5.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -2.6827   -6.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.9525   -5.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.7527   -2.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2224   -1.1459   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -1.1945   -3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.6223   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -0.4878    0.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5757    0.2765    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -0.3381    2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -1.4878    2.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    0.5971    3.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.1191    4.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.9582    5.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    2.2783    5.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    2.7624    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.9262    2.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.2760    0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7004    1.6591   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -2.4021    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.5318    3.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.7928    5.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    1.3303    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.4826    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.8956    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.6880   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.2480   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.7479    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    0.7501   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.3099    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -2.6419    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -1.7427    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -2.7232    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.5761   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    0.1199   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -3.3727   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -4.6475   -3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -4.1101   -6.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -2.4885   -7.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.2013   -6.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -2.6625   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -2.1280   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -2.2317   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.6445   -3.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.7505   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -0.2443   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.4969    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.9091    4.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.5819    6.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    2.9319    5.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    3.7935    3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    2.3272    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    1.5690   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    2.2757   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    2.2402    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 17  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 38  1  0  0  0  0
  9 11  1  0  0  0  0
 12 54  1  1  0  0  0
  5  4  1  0  0  0  0
 38 28  1  0  0  0  0
  4  2  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  6  0  0  0
 32 33  2  0  0  0  0
 12 13  1  0  0  0  0
 33 34  1  0  0  0  0
 38 39  1  6  0  0  0
 34 35  2  0  0  0  0
 28 27  1  0  0  0  0
 35 36  1  0  0  0  0
 28 29  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 25 24  1  0  0  0  0
 17 18  2  0  0  0  0
 29 30  1  0  0  0  0
 18 19  1  0  0  0  0
 38  5  1  0  0  0  0
 19 20  2  0  0  0  0
 30 32  1  0  0  0  0
 20 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 30 31  2  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  2  0  0  0  0
 28 67  1  1  0  0  0
 27 66  1  0  0  0  0
 13 55  1  6  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  9 47  1  6  0  0  0
  8 46  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 21 58  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1

> <INCHI_KEY>
HBBWIHLDILZQDU-PMWCCKDCSA-N

> <FORMULA>
C31H36O8

> <MOLECULAR_WEIGHT>
536.621

> <EXACT_MASS>
536.241018119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.04336101717022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,3aS,4S,8S,8aR)-1-(acetyloxy)-8-(benzoyloxy)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.112144743666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.174288953802552

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496319593657327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159966410351699

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
144.3835

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,3aS,4S,8S,8aR)-1-(acetyloxy)-8-(benzoyloxy)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.3885   -1.9152    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.5695    3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.4919    4.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -0.7102    2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.5090    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7542    0.8133    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.0895   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2682    1.1160   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.8498   -0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5475   -0.0851    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -2.0499    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.5889   -0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3531   -0.8351   -2.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4998   -1.5262   -2.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -1.3776   -3.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.6725   -4.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -2.1827   -4.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -3.1608   -3.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.8889   -3.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -3.6442   -5.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -4.3802   -5.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -2.6827   -6.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.9525   -5.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.7527   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.1459   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -1.1945   -3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.6223   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -0.4878    0.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5757    0.2765    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -0.3381    2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -1.4878    2.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    0.5971    3.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.1191    4.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.9582    5.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    2.2783    5.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    2.7624    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.9262    2.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.2760    0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7004    1.6591   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -2.4021    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.5318    3.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.7928    5.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8908    1.8956    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.6880   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.2480   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.7479    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    0.7501   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.3099    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -2.6419    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -1.7427    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6357   -1.5761   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8802   -2.4885   -7.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.2013   -6.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -2.6625   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -2.1280   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -2.2317   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.6445   -3.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.7505   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -0.2443   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.4969    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1247    1.5690   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    2.2757   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    2.2402    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7 12  1  0
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 13 24  1  0
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  7  8  1  6
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 26 65  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       0.389  -1.915   4.371  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.388  -0.570   3.713  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.493   0.492   4.310  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.298  -0.710   2.362  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.304   0.509   1.589  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.754   0.813   1.200  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.003   0.090  -0.152  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.268   1.116  -1.121  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.252  -0.850  -0.116  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.548  -0.085   0.209  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.126  -2.050   0.828  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.635  -0.589  -0.507  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.353  -0.835  -2.005  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.500  -1.526  -2.563  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.708  -1.378  -3.896  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.055  -0.673  -4.648  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.878  -2.183  -4.335  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.465  -3.161  -3.521  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.563  -3.889  -3.984  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.068  -3.644  -5.256  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.141  -4.380  -5.663  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.494  -2.683  -6.081  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.395  -1.952  -5.619  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.867  -1.753  -2.226  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.222  -1.146  -1.975  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.175  -1.194  -3.141  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.606  -0.622  -0.797  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.770  -0.488   0.452  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.576   0.277   1.380  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.977  -0.338   2.518  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.731  -1.488   2.846  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.777   0.597   3.355  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.300   0.119   4.565  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.054   0.958   5.387  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.291   2.278   5.006  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.773   2.762   3.805  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.018   1.926   2.980  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.429   0.276   0.243  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.700   1.659  -0.412  0.00  0.00           C+0
HETATM   40  H   UNK     0       1.353  -2.402   4.209  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.420  -2.532   3.971  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.221  -1.793   5.445  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.148   1.330   2.158  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.434   0.483   1.990  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.891   1.896   1.087  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.553   0.688  -1.948  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.410  -1.248  -1.123  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.415  -0.748   0.114  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.703   0.750  -0.481  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.547   0.310   1.229  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.048  -2.642   0.819  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.945  -1.743   1.862  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.321  -2.723   0.522  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.636  -1.576  -0.028  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.218   0.120  -2.525  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.078  -3.373  -2.527  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.022  -4.648  -3.355  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.384  -4.110  -6.564  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.880  -2.489  -7.076  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.943  -1.201  -6.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.764  -2.663  -1.618  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.838  -2.128  -3.258  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.348  -2.232  -3.446  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.758  -0.645  -3.992  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.147  -0.751  -2.904  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.624  -0.244  -0.711  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.582  -1.497   0.838  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.120  -0.909   4.873  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.456   0.582   6.325  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.876   2.932   5.648  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.956   3.793   3.512  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.622   2.327   2.050  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.125   1.569  -1.416  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.197   2.276  -0.501  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.410   2.240   0.189  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   38    6   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7   12    9    8    6                                             
CONECT    8    7   46                                                       
CONECT    9    7   10   11   47                                             
CONECT   10    9   48   49   50                                             
CONECT   11    9   51   52   53                                             
CONECT   12    7   38   54   13                                             
CONECT   13   24   14   12   55                                             
CONECT   14   15   13                                                       
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   56                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   58                                                       
CONECT   22   20   23   59                                                  
CONECT   23   22   17   60                                                  
CONECT   24   13   25   61   62                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   63   64   65                                             
CONECT   27   28   25   66                                                  
CONECT   28   38   27   29   67                                             
CONECT   29   28   30                                                       
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   33   37   30                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   35   69                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   71                                                  
CONECT   37   36   32   72                                                  
CONECT   38   12   28   39    5                                             
CONECT   39   38   73   74   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    0.3885   -1.9152    4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.5695    3.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.4919    4.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -0.7102    2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.5090    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7542    0.8133    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.0895   -0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2682    1.1160   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -0.8498   -0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5475   -0.0851    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -2.0499    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.5889   -0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3531   -0.8351   -2.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4998   -1.5262   -2.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -1.3776   -3.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8783   -2.1827   -4.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -3.1608   -3.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.8889   -3.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -3.6442   -5.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -4.3802   -5.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -2.6827   -6.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -1.9525   -5.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.7527   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -1.1459   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -1.1945   -3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.6223   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5757    0.2765    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7308   -1.4878    2.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    0.5971    3.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.1191    4.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.9582    5.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    2.2783    5.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    2.7624    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    1.9262    2.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.2760    0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7004    1.6591   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -2.4021    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.5318    3.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.7928    5.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    1.3303    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8908    1.8956    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.6880   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.2480   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.7479    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    0.7501   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.3099    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -2.6419    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -1.7427    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -2.7232    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -1.5761   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    0.1199   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -3.3727   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -4.6475   -3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -4.1101   -6.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -2.4885   -7.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.2013   -6.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -2.6625   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -2.1280   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -2.2317   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.6445   -3.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.7505   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -0.2443   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.4969    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -0.9091    4.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.5819    6.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    2.9319    5.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    3.7935    3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    2.3272    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    1.5690   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    2.2757   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    2.2402    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7 12  1  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1b,3a,4b,8a-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate)	Generator
(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1b,3a,4b,8a-tetraol 3-acetic acid 4-benzoic acid 8-(4-hydroxybenzoic acid)	Generator
(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetic acid 4-benzoic acid 8-(4-hydroxybenzoic acid)	Generator
(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1β,3α,4β,8α-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate)	Generator
(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1β,3α,4β,8α-tetraol 3-acetic acid 4-benzoic acid 8-(4-hydroxybenzoic acid)	Generator

Chemical Formula

C₃₁H₃₆O₈

Average Mass

536.6210 Da

Monoisotopic Mass

536.24102 Da

IUPAC Name

(1S,3R,3aS,4S,8S,8aR)-1-(acetyloxy)-8-(benzoyloxy)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate

Traditional Name

(1S,3R,3aS,4S,8S,8aR)-1-(acetyloxy)-8-(benzoyloxy)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])([H])C(=C([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1

InChI Key

HBBWIHLDILZQDU-PMWCCKDCSA-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
Daucus carota	JEOL database	Ahmed, A. A., et al, Phytochemistry 66, 1680 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Daucane sesquiterpenoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.55	ALOGPS
logP	5.11	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.38 m³·mol⁻¹	ChemAxon
Polarizability	58.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9715887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11541108

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ahmed, A. A., et al. (2005). Ahmed, A. A., et al, Phytochemistry 66, 1680 (2005) . Phytochem..

Showing NP-Card for 2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+ (NP0031298)

MOL for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

3D MOL for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

3D SDF for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

3D-SDF for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

PDB for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

3D PDB for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

SMILES for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

INCHI for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

Structure for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)

3D Structure for NP0031298 (2alpha-acetyloxy-4beta-hydroxy-6alpha-p-hydroxybenzoyloxy-10beta-benzoylo+)