NP-MRD: Showing NP-Card for (1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione (NP0235680)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 18:23:20 UTC

Updated at

2022-09-06 18:23:20 UTC

NP-MRD ID

NP0235680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione

Description

(1S,2R,4S,5R,14R,17R)-5-[(2S)-2-hydroxy-1-[(R)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]Heptadeca-8,12-diene-7,15-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione is found in Podocarpus milanjianus and Podocarpus neriifolius. Based on a literature review very few articles have been published on (1S,2R,4S,5R,14R,17R)-5-[(2S)-2-hydroxy-1-[(R)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]Heptadeca-8,12-diene-7,15-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220232D          

 28 32  0  0  1  0            999 V2000
    3.5082    5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    4.3740    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    4.2082    3.9532    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7793    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    3.1449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9447    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    3.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    2.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    0.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.7035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9088    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    2.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.9325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3312    2.3367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0504    2.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.9159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6023    1.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  8  5  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 13 27  1  0  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 28 24  1  6  0  0  0
 14 28  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.2098    3.0614    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    1.3301    0.7718 S   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3243    0.5756    0.9612 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2604    0.7847   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.6733   -0.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1517   -1.4896   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -1.1011   -2.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -1.0106    0.1091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7765   -2.5016    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -3.0555    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -4.0895    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -2.3326    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842   -1.2685    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.4064    0.8081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1291    0.7998    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.9498    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.4777    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.3524    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    0.8814   -0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0738    2.2360   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.9950   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    1.0351   -2.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    1.0464   -2.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.0763   -1.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1078   -0.0301   -1.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3549   -1.4468   -1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -0.7577   -0.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3600   -0.1930   -0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2424    3.5813    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    3.2104   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    3.4379    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.3839   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    0.8841   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -1.4902    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -2.5237   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -1.0811   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -2.0889   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.7016    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.6277    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    1.2663    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.3155    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    1.4376    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -2.0436    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.5711    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -0.8673    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299    0.6215    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.5545   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    2.9631   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    2.4928    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.8688   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.6357   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -1.1586   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 27  1  0
 27 26  1  6
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 19  1  0
 19 20  1  1
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 14  1  0
 14 15  1  1
 14 28  1  0
 27  8  1  0
 25 27  1  0
 28 24  1  0
 14 13  1  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  1
 12 39  1  0
 25 51  1  6
 24 50  1  6
 20 47  1  0
 20 48  1  0
 20 49  1  0
 18 46  1  0
 17 45  1  0
 16 43  1  0
 16 44  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 28 52  1  6
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309062220232D          

 28 32  0  0  1  0            999 V2000
    3.5082    5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    4.3740    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    4.2082    3.9532    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7793    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    3.1449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9447    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    3.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    2.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    0.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.7035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9088    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    2.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    1.9325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3312    2.3367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0504    2.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.9159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6023    1.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  8  5  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 13 27  1  0  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 28 24  1  6  0  0  0
 14 28  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0235680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@@+]([O-])C[C@@](C)(O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)C=CCC2(C)[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7S/c1-17-6-5-7-18(2)13(17)12(26-16(18)22)14-20(27-14)10(17)8-11(21)25-15(20)19(3,23)9-28(4)24/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17?,18+,19+,20-,28+/m0/s1

> <INCHI_KEY>
JBOCKXJDIJBMIP-VUXXPQRTSA-N

> <FORMULA>
C20H24O7S

> <MOLECULAR_WEIGHT>
408.47

> <EXACT_MASS>
408.124274287

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08676406929118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4S,5R,14R,17R)-5-[(2S)-2-hydroxy-1-[(R)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadeca-8,12-diene-7,15-dione

> <JCHEM_LOGP>
-0.3129537209999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.423044984976581

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4885601235712427

> <JCHEM_POLAR_SURFACE_AREA>
102.43

> <JCHEM_REFRACTIVITY>
101.0361

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,14R,17R)-5-[(2S)-2-hydroxy-1-[(R)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadeca-8,12-diene-7,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.549   9.705   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.531   8.165   0.000  0.00  0.00           S+1
HETATM    3  O   UNK     0       7.855   7.379   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       5.188   7.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.170   5.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.630   5.889   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.710   5.853   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.152   4.331   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.477   3.545   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.459   2.005   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.783   1.220   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.116   1.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.792   2.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.449   1.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.774   0.496   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.431  -0.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.088  -1.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.236  -0.227   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.218   1.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.696   0.881   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.236   2.865   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.776   2.911   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.317   4.100   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.142   3.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.485   4.362   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.827   5.116   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.809   3.576   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.124   2.068   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   16   28                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   13   25    8                                             
CONECT   28   24   14   19                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,5R,14R,17R)-5-[(2S)-2-Hydroxy-1-[(R)-methanesulphinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0,.0,.0,]heptadeca-8,12-diene-7,15-dione	Generator

Chemical Formula

C₂₀H₂₄O₇S

Average Mass

408.4700 Da

Monoisotopic Mass

408.12427 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[S@@+]([O-])C[C@@](C)(O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)C=CCC2(C)[C@@H]13

InChI Identifier

InChI=1S/C20H24O7S/c1-17-6-5-7-18(2)13(17)12(26-16(18)22)14-20(27-14)10(17)8-11(21)25-15(20)19(3,23)9-28(4)24/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17?,18+,19+,20-,28+/m0/s1

InChI Key

JBOCKXJDIJBMIP-VUXXPQRTSA-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
Podocarpus milanjianus	LOTUS Database	35616633
Podocarpus neriifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Oxepane
Dihydropyranone
Pyran
Gamma butyrolactone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Sulfoxide
Lactone
Carboxylic acid ester
Oxacycle
Sulfinyl compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

163194215

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione (NP0235680)

MOL for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

3D MOL for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

3D SDF for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

3D-SDF for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

PDB for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

3D PDB for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

SMILES for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

INCHI for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

Structure for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)

3D Structure for NP0235680 ((1s,2r,4s,5r,14r,17r)-5-[(2s)-2-hydroxy-1-[(r)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]heptadeca-8,12-diene-7,15-dione)