NP-MRD: Showing NP-Card for elema-1,3,7(11),8-tetraen-8,12-lactam (NP0042810)

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Record Information

Version

1.0

Created at

2021-06-21 00:23:02 UTC

Updated at

2021-06-30 00:18:07 UTC

NP-MRD ID

NP0042810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

elema-1,3,7(11),8-tetraen-8,12-lactam

Provided By

JEOL Database JEOL Logo

Description

(5S)-5beta-Isopropenyl-6alpha-vinyl-3,6-dimethyl-5,6-dihydro-1H-indole-2(4H)-one belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. elema-1,3,7(11),8-tetraen-8,12-lactam is found in Curcuma wenyujin. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (5S)-5beta-Isopropenyl-6alpha-vinyl-3,6-dimethyl-5,6-dihydro-1H-indole-2(4H)-one (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102233D          

 36 37  0  0  0  0            999 V2000
    1.4630   -0.6069    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3613    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.6804   -1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.1134   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.3971   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    2.6026   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.3640   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    4.5671    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    5.4765    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    4.5385    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.6636    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.3468    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.7447    0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6520    1.7027   -0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2422    2.3754   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    2.0758   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.3846   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.3815    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.0556    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.9721    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.5222   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.9100   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.5905   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.8912   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    3.1207   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.8750    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    6.5668    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.4457    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    2.2382    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.5253    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.1137   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.3559   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.5429   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    2.9598   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    4.2723   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    3.7256   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
 15 17  1  0  0  0  0
  6 12  1  0  0  0  0
  1  2  2  3  0  0  0
 16 15  2  3  0  0  0
 14 15  1  0  0  0  0
  3  5  1  0  0  0  0
 12 10  2  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
 10 11  1  0  0  0  0
  6  5  2  0  0  0  0
 14 31  1  1  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
  2 20  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  5 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
  7 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.4630   -0.6069    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3613    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.6804   -1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.1134   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.3971   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    2.6026   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.3640   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    4.5671    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    5.4765    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    4.5385    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.6636    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.3468    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.7447    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    1.7027   -0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2422    2.3754   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    2.0758   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.3846   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.3815    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.0556    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.9721    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.5222   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.9100   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.5905   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.8912   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    3.1207   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.8750    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    6.5668    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.4457    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    2.2382    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.5253    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.1137   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.3559   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.5429   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    2.9598   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    4.2723   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    3.7256   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1
  3  4  1  0
  3 14  1  0
 15 17  1  0
  6 12  1  0
  1  2  2  3
 16 15  2  3
 14 15  1  0
  3  5  1  0
 12 10  2  0
 10  8  1  0
  8  7  1  0
  7  6  1  0
 14 13  1  0
  8  9  2  0
 13 12  1  0
 10 11  1  0
  6  5  2  0
 14 31  1  1
  1 18  1  0
  1 19  1  0
 16 32  1  0
 16 33  1  0
  2 20  1  0
 13 29  1  0
 13 30  1  0
  5 24  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END


  Mrv1652306212102233D          

 36 37  0  0  0  0            999 V2000
    1.4630   -0.6069    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3613    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.6804   -1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.1134   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.3971   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    2.6026   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.3640   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    4.5671    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    5.4765    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    4.5385    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.6636    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.3468    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.7447    0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6520    1.7027   -0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2422    2.3754   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    2.0758   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.3846   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.3815    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.0556    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.9721    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.5222   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.9100   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.5905   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.8912   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    3.1207   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.8750    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    6.5668    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.4457    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    2.2382    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.5253    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.1137   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.3559   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.5429   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    2.9598   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    4.2723   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    3.7256   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
 15 17  1  0  0  0  0
  6 12  1  0  0  0  0
  1  2  2  3  0  0  0
 16 15  2  3  0  0  0
 14 15  1  0  0  0  0
  3  5  1  0  0  0  0
 12 10  2  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
 10 11  1  0  0  0  0
  6  5  2  0  0  0  0
 14 31  1  1  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
  2 20  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  5 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
  7 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1(C([H])=C2N([H])C(=O)C(=C2C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(17)16-13/h6,8,12H,1-2,7H2,3-5H3,(H,16,17)/t12-,15+/m0/s1

> <INCHI_KEY>
KHYMPNHQRKVOEQ-SWLSCSKDSA-N

> <FORMULA>
C15H19NO

> <MOLECULAR_WEIGHT>
229.323

> <EXACT_MASS>
229.146664236

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.502301250975457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-2,4,5,6-tetrahydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.199324933

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.52361074822955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.509809780274044

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
72.2158

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5-dihydro-1H-indol-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.4630   -0.6069    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3613    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.6804   -1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.1134   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.3971   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    2.6026   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.3640   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    4.5671    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    5.4765    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    4.5385    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.6636    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.3468    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.7447    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    1.7027   -0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2422    2.3754   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    2.0758   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.3846   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.3815    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.0556    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.9721    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.5222   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.9100   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.5905   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.8912   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    3.1207   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.8750    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    6.5668    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.4457    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    2.2382    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.5253    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.1137   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.3559   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.5429   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    2.9598   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    4.2723   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    3.7256   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1
  3  4  1  0
  3 14  1  0
 15 17  1  0
  6 12  1  0
  1  2  2  3
 16 15  2  3
 14 15  1  0
  3  5  1  0
 12 10  2  0
 10  8  1  0
  8  7  1  0
  7  6  1  0
 14 13  1  0
  8  9  2  0
 13 12  1  0
 10 11  1  0
  6  5  2  0
 14 31  1  1
  1 18  1  0
  1 19  1  0
 16 32  1  0
 16 33  1  0
  2 20  1  0
 13 29  1  0
 13 30  1  0
  5 24  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.463  -0.607   1.021  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.525  -0.361   0.094  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.546   0.680  -1.038  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.351  -0.113  -2.348  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.891   1.397  -1.105  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.060   2.603  -0.565  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.178   3.364  -0.566  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.957   4.567   0.069  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.746   5.476   0.234  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.537   4.539   0.520  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.923   5.664   1.254  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.052   3.347   0.134  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.305   2.745   0.307  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.652   1.703  -0.798  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.242   2.375  -2.052  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.487   2.076  -2.467  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.423   3.385  -2.812  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.310  -1.381   1.767  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.396  -0.056   1.075  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.378  -0.972   0.137  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.448   0.522  -3.235  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.099  -0.910  -2.449  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.636  -0.591  -2.384  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.720   0.891  -1.591  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.066   3.121  -0.977  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.484   5.875   2.170  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.919   6.567   0.636  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.111   5.446   1.538  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.327   2.238   1.281  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.075   3.525   0.345  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.480   1.114  -0.371  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.110   1.356  -1.945  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.922   2.543  -3.346  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.531   2.960  -3.134  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.234   4.272  -2.203  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.938   3.726  -3.717  0.00  0.00           H+0
CONECT    1    2   18   19                                                  
CONECT    2    3    1   20                                                  
CONECT    3    2    4   14    5                                             
CONECT    4    3   21   22   23                                             
CONECT    5    3    6   24                                                  
CONECT    6   12    7    5                                                  
CONECT    7    8    6   25                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   12    8   11                                                  
CONECT   11   10   26   27   28                                             
CONECT   12    6   10   13                                                  
CONECT   13   14   12   29   30                                             
CONECT   14    3   15   13   31                                             
CONECT   15   17   16   14                                                  
CONECT   16   15   32   33                                                  
CONECT   17   15   34   35   36                                             
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    4                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    7                                                            
CONECT   26   11                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   13                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   16                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

RDKit          3D

36 37  0  0  0  0  0  0  0  0999 V2000
    1.4630   -0.6069    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.3613    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.6804   -1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.1134   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.3971   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    2.6026   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.3640   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    4.5671    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    5.4765    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    4.5385    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    5.6636    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.3468    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.7447    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    1.7027   -0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2422    2.3754   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    2.0758   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.3846   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.3815    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -0.0556    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.9721    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.5222   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.9100   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.5905   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.8912   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    3.1207   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.8750    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    6.5668    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.4457    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    2.2382    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.5253    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    1.1137   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.3559   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.5429   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    2.9598   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    4.2723   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    3.7256   -3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1
  3  4  1  0
  3 14  1  0
 15 17  1  0
  6 12  1  0
  1  2  2  3
 16 15  2  3
 14 15  1  0
  3  5  1  0
 12 10  2  0
 10  8  1  0
  8  7  1  0
  7  6  1  0
 14 13  1  0
  8  9  2  0
 13 12  1  0
 10 11  1  0
  6  5  2  0
 14 31  1  1
  1 18  1  0
  1 19  1  0
 16 32  1  0
 16 33  1  0
  2 20  1  0
 13 29  1  0
 13 30  1  0
  5 24  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(5S)-5b-Isopropenyl-6a-vinyl-3,6-dimethyl-5,6-dihydro-1H-indole-2(4H)-one	Generator
(5S)-5Β-isopropenyl-6α-vinyl-3,6-dimethyl-5,6-dihydro-1H-indole-2(4H)-one	Generator

Chemical Formula

C₁₅H₁₉NO

Average Mass

229.3230 Da

Monoisotopic Mass

229.14666 Da

IUPAC Name

(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-2,4,5,6-tetrahydro-1H-indol-2-one

Traditional Name

(5S,6S)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5-dihydro-1H-indol-2-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1(C([H])=C2N([H])C(=O)C(=C2C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H19NO/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(17)16-13/h6,8,12H,1-2,7H2,3-5H3,(H,16,17)/t12-,15+/m0/s1

InChI Key

KHYMPNHQRKVOEQ-SWLSCSKDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Curcuma wenyujin	JEOL database	Qiu, G., et al., Chem. Pharm. Bull. 61, 983 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.15	ALOGPS
logP	2.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.22 m³·mol⁻¹	ChemAxon
Polarizability	26.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

Not Available

METLIN ID

Not Available

PubChem Compound

72198490

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Qiu, G., et al. (2013). Qiu, G., et al., Chem. Pharm. Bull. 61, 983 (2013). Chem. Pharm. Bull..

Showing NP-Card for elema-1,3,7(11),8-tetraen-8,12-lactam (NP0042810)

MOL for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

3D MOL for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

3D SDF for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

3D-SDF for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

PDB for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

3D PDB for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

SMILES for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

INCHI for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

Structure for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)

3D Structure for NP0042810 (elema-1,3,7(11),8-tetraen-8,12-lactam)