NP-MRD: Showing NP-Card for 1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate (NP0264437)

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Record Information

Version

2.0

Created at

2022-09-08 07:57:47 UTC

Updated at

2022-09-08 07:57:47 UTC

NP-MRD ID

NP0264437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate

Description

Petiolate, also known as petiolic acid, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate is found in Calceolaria petiolaris. 1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate was first documented in 2021 (PMID: 34987839). Based on a literature review a small amount of articles have been published on Petiolate (PMID: 35586124) (PMID: 34647319) (PMID: 33802380) (PMID: 33424334).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209572D          

 47 52  0  0  1  0            999 V2000
    2.9218   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -5.5090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4555   -5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -5.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -5.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2646   -4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -4.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7020   -4.1607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4198   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310   -4.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2744   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7033   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -4.1607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6999   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1696   -5.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6676   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6070   -5.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3249   -5.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2323   -4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -5.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3252   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
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 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 33 41  1  0  0  0  0
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 12 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  6  0  0  0
  8 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
   10.1897   -2.0583    2.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251   -2.4424    2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.6456    2.0616 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3689   -1.5943    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2634   -0.2188    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4967    0.1346   -0.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9263   -1.0268   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7218   -0.1783    2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258   -0.7273    0.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5992    2.0017   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -2.6756    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -3.3290    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0
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  7  6  1  0
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  5  3  1  0
  3  4  1  0
  3 47  1  0
 47  8  1  0
  8  9  2  0
  9 10  1  0
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  3  2  1  1
  2  1  2  3
 23 25  1  0
 25 26  1  0
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 35 37  1  1
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 34 35  1  0
 28 30  1  0
 28 41  1  0
 11 12  1  0
 11 45  1  0
  8  7  1  0
 36 90  1  0
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 41100  1  1
 34 88  1  0
 34 89  1  0
 32 87  1  0
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 31 86  1  0
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 24 73  1  0
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 22 70  1  0
 22 71  1  0
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 14 67  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 46107  1  0
 46108  1  0
 46109  1  0
  7 58  1  6
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
 47110  1  0
 47111  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  1
  2 50  1  0
  1 48  1  0
  1 49  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
M  END


  Mrv1652309082209572D          

 47 52  0  0  1  0            999 V2000
    2.9218   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -5.5090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4555   -5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -5.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -5.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2646   -4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -4.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7020   -4.1607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4198   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310   -4.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -2.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5599   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -2.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888   -4.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033   -3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -4.1607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6999   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   -4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1696   -5.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9821   -5.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5124   -5.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7946   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2302   -4.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7605   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5730   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8552   -4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6676   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498   -5.5090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6643   -5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4801   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2926   -5.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6070   -5.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3249   -5.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2323   -4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -5.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   -5.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3252   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 33 41  1  0  0  0  0
 28 41  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  6  0  0  0
  8 47  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CC[C@H]2C(C1)=CC[C@@H]1[C@@](C)(COC(=O)CC(=O)OC[C@@]3(C)CCC[C@@]4(C)[C@H]5CC[C@@](C)(CC5=CC[C@H]34)C=C)CCC[C@@]21C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3/t32-,33-,34+,35+,38-,39-,40+,41+,42-,43-/m0/s1

> <INCHI_KEY>
LMGJXMFXAVSBGN-RPPVQHJVSA-N

> <FORMULA>
C43H64O4

> <MOLECULAR_WEIGHT>
644.981

> <EXACT_MASS>
644.480460541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.94013133647738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis{[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methyl} propanedioate

> <JCHEM_LOGP>
10.18726662766667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.35941208381698

> <JCHEM_PKA_STRONGEST_BASIC>
-6.847985662309654

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
192.78799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis{[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl} propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       5.454 -12.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.927 -11.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.917 -10.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.584  -9.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.907 -11.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.424 -11.196   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.951  -9.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.961  -8.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.487  -7.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.004  -6.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.994  -8.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.510  -7.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.984  -6.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.844  -6.997   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.178  -7.767   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.511  -6.997   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.511  -5.457   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.845  -7.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.179  -6.997   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.179  -5.457   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      20.512  -7.767   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.846  -6.997   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.180  -7.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.707  -6.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.190  -8.946   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.717 -10.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.233 -10.661   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.223  -9.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.750 -10.928   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.696  -8.034   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.686  -6.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.203  -7.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.730  -8.569   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.246  -8.836   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.773 -10.283   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.107  -9.513   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.763 -11.463   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.279 -11.196   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.783 -11.463   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.266 -11.196   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.740  -9.749   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.500  -8.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.974 -10.393   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.457 -10.661   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.467  -9.481   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.940 -10.928   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.444  -8.836   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   47                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13   14   42                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   41                                             
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   39                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   33   28                                                  
CONECT   42   12   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   11    7   46                                             
CONECT   46   45                                                            
CONECT   47    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Petiolic acid	Generator

Chemical Formula

C₄₃H₆₄O₄

Average Mass

644.9810 Da

Monoisotopic Mass

644.48046 Da

IUPAC Name

1,3-bis{[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methyl} propanedioate

Traditional Name

1,3-bis{[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl} propanedioate

CAS Registry Number

Not Available

SMILES

C[C@@]1(CC[C@H]2C(C1)=CC[C@@H]1[C@@](C)(COC(=O)CC(=O)OC[C@@]3(C)CCC[C@@]4(C)[C@H]5CC[C@@](C)(CC5=CC[C@H]34)C=C)CCC[C@@]21C)C=C

InChI Identifier

InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3/t32-,33-,34+,35+,38-,39-,40+,41+,42-,43-/m0/s1

InChI Key

LMGJXMFXAVSBGN-RPPVQHJVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Calceolaria petiolaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	10.19	ChemAxon
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.79 m³·mol⁻¹	ChemAxon
Polarizability	78.94 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Petiole

METLIN ID

Not Available

PubChem Compound

102588699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Madika LK, Moteetee AN: Taxonomic revision of the southern African species of the genus Cynoglossum L. (Boraginaceae). PhytoKeys. 2022 Mar 15;193:9-42. doi: 10.3897/phytokeys.193.72270. eCollection 2022. [PubMed:35586124 ]
Du B, Zhang M, Sun B, Li A, Zhang J, Yan D, Xie S, Wu J: An exceptionally well-preserved herbaceous eudicot from the Early Cretaceous (late Aptian-early Albian) of Northwest China. Natl Sci Rev. 2021 May 4;8(12):nwab084. doi: 10.1093/nsr/nwab084. eCollection 2021 Dec. [PubMed:34987839 ]
Pessoa EM, Ribeiro AC, Jud NA: A eudicot leaf from the Lower Cretaceous (Aptian, Araripe Basin) Crato Konservat-Lagerstatte. Am J Bot. 2021 Oct;108(10):2055-2065. doi: 10.1002/ajb2.1751. Epub 2021 Oct 13. [PubMed:34647319 ]
Vescio R, Abenavoli MR, Araniti F, Musarella CM, Sofo A, Laface VLA, Spampinato G, Sorgona A: The Assessment and the Within-Plant Variation of the Morpho-Physiological Traits and VOCs Profile in Endemic and Rare Salvia ceratophylloides Ard. (Lamiaceae). Plants (Basel). 2021 Mar 3;10(3):474. doi: 10.3390/plants10030474. [PubMed:33802380 ]
El-Raouf HSA: Taxonomic significance of leaves in family Aizoaceae. Saudi J Biol Sci. 2021 Jan;28(1):512-522. doi: 10.1016/j.sjbs.2020.10.036. Epub 2020 Oct 28. [PubMed:33424334 ]
LOTUS database [Link]

Showing NP-Card for 1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate (NP0264437)

MOL for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

3D MOL for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

3D SDF for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

3D-SDF for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

PDB for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

3D PDB for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

SMILES for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

INCHI for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

Structure for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)

3D Structure for NP0264437 (1,3-bis{[(1s,4as,4bs,7s,10as)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-1-yl]methyl} propanedioate)