NP-MRD: Showing NP-Card for Talarotetramate D (NP0351106)

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Record Information

Version

2.0

Created at

2025-06-03 05:59:05 UTC

Updated at

2025-07-24 17:37:57 UTC

NP-MRD ID

NP0351106

Natural Product DOI

https://doi.org/10.57994/4095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarotetramate D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162308222D          

 54 59  0  0  1  0            999 V2000
   -2.7077   -0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.5384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6037   -1.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4106   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -2.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0246   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.9799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5623   -1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0938    0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8792    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1937    1.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0766    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    1.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0766    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8890    0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    2.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    1.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9613    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    2.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 24  2  1  6  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  6  0  0  0
 29 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 33 43  1  0  0  0  0
 27 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 27 52  1  0  0  0  0
 52 53  1  0  0  0  0
 24 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END


  Mrv2104 03162308222D          

 54 59  0  0  1  0            999 V2000
   -2.7077   -0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.5384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6037   -1.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4106   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -2.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0246   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.9799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5623   -1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0938    0.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8792    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1937    1.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0766    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    1.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0766    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1271    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8890    0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    2.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    1.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9613    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    2.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
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  5  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
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 21 20  1  0  0  0  0
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 21 23  1  0  0  0  0
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 24  2  1  6  0  0  0
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 29 31  1  6  0  0  0
 29 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 33 43  1  0  0  0  0
 27 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 27 52  1  0  0  0  0
 52 53  1  0  0  0  0
 24 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C[C@@]2(C)O[C@@]3([H])[C@H](C(=O)[C@@H]4[C@H](\C(C)=C\[C@@H](C)CC)C(C)=C[C@]5(C)C[C@H](C)CC[C@@]45[H])C(=O)N[C@@]3(CC3=CC=C(O)C=C3)O2)CC[C@@H](O1)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H57NO8/c1-8-24(2)19-26(4)34-27(5)21-40(6)20-25(3)9-17-32(40)35(34)37(47)36-38-42(43-39(36)48,22-28-10-12-29(44)13-11-28)51-41(7,50-38)23-31-15-14-30(49-31)16-18-33(45)46/h10-13,16,18-19,21,24-25,30-32,34-36,38,44H,8-9,14-15,17,20,22-23H2,1-7H3,(H,43,48)(H,45,46)/b18-16+,26-19+/t24-,25+,30+,31+,32-,34+,35-,36-,38-,40-,41-,42-/m0/s1

> <INCHI_KEY>
LUAPBOXOXQSWQL-LUMFXLRSSA-N

> <FORMULA>
C42H57NO8

> <MOLECULAR_WEIGHT>
703.917

> <EXACT_MASS>
703.408417799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.55233586691341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(2R,5R)-5-{[(2S,3aS,6R,6aS)-6-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2-methyl-5-oxo-hexahydro-[1,3]dioxolo[4,5-b]pyrrol-2-yl]methyl}oxolan-2-yl]prop-2-enoic acid

> <JCHEM_LOGP>
8.326575932999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.449483406954089

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.031931388112319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8608688308548196

> <JCHEM_POLAR_SURFACE_AREA>
131.39000000000001

> <JCHEM_REFRACTIVITY>
197.07370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(2R,5R)-5-{[(2S,3aS,6R,6aS)-6-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2-methyl-5-oxo-dihydro-4H-[1,3]dioxolo[4,5-b]pyrrol-2-yl]methyl}oxolan-2-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  O   UNK     0      -5.054  -0.181   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.548   0.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.518  -1.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.993  -2.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.500  -2.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.976  -4.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.530  -1.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.037  -1.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.513  -3.430   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.067  -0.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.573  -1.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.963  -3.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.439  -5.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.457  -3.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.019  -1.829   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.050  -2.974   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.011  -0.685   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -2.042   0.460   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -0.535   0.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.971   1.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001  -0.044   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.508   0.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.526  -1.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.072   1.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.608   2.080   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -0.362   2.985   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.143   4.096   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.762   2.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.143   1.604   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.104   3.606   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104   2.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.429   2.878   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.526   1.341   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       3.574   4.411   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.077   4.747   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.861   3.421   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.394   3.277   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.035   1.876   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.569   1.731   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.210   0.331   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.461   2.987   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.843   2.266   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.608   5.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.274   7.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.393   7.470   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.727   8.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.060   5.160   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -3.072   4.096   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.977   2.850   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.517   2.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   23                                             
CONECT   16   15                                                            
CONECT   17   15    3   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24    2   25   53                                                  
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28   44   52                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   43                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   33                                                       
CONECT   44   27   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   27   53                                                       
CONECT   53   52   24   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₇NO₈

Average Mass

703.9170 Da

Monoisotopic Mass

703.40842 Da

IUPAC Name

(2E)-3-[(2R,5R)-5-{[(2S,3aS,6R,6aS)-6-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2-methyl-5-oxo-hexahydro-[1,3]dioxolo[4,5-b]pyrrol-2-yl]methyl}oxolan-2-yl]prop-2-enoic acid

Traditional Name

(2E)-3-[(2R,5R)-5-{[(2S,3aS,6R,6aS)-6-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4S)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2-methyl-5-oxo-dihydro-4H-[1,3]dioxolo[4,5-b]pyrrol-2-yl]methyl}oxolan-2-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@@]2(C)O[C@@]3([H])[C@H](C(=O)[C@@H]4[C@H](\C(C)=C\[C@@H](C)CC)C(C)=C[C@]5(C)C[C@H](C)CC[C@@]45[H])C(=O)N[C@@]3(CC3=CC=C(O)C=C3)O2)CC[C@@H](O1)\C=C\C(O)=O

InChI Identifier

InChI=1S/C42H57NO8/c1-8-24(2)19-26(4)34-27(5)21-40(6)20-25(3)9-17-32(40)35(34)37(47)36-38-42(43-39(36)48,22-28-10-12-29(44)13-11-28)51-41(7,50-38)23-31-15-14-30(49-31)16-18-33(45)46/h10-13,16,18-19,21,24-25,30-32,34-36,38,44H,8-9,14-15,17,20,22-23H2,1-7H3,(H,43,48)(H,45,46)/b18-16+,26-19+/t24-,25+,30+,31+,32-,34+,35-,36-,38-,40-,41-,42-/m0/s1

InChI Key

LUAPBOXOXQSWQL-LUMFXLRSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	niusiwen@tio.org.cn	Third Institute of Oceanography, Ministry of Natural Resources	Siwen Niu	2025-06-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	8.33	ChemAxon
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.39 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.07 m³·mol⁻¹	ChemAxon
Polarizability	77.55 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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Talarotetramate D (NP0351106)

MOL for NP0351106 (Talarotetramate D)

3D MOL for NP0351106 (Talarotetramate D)

3D SDF for NP0351106 (Talarotetramate D)

3D-SDF for NP0351106 (Talarotetramate D)

PDB for NP0351106 (Talarotetramate D)

3D PDB for NP0351106 (Talarotetramate D)

SMILES for NP0351106 (Talarotetramate D)

INCHI for NP0351106 (Talarotetramate D)

Structure for NP0351106 (Talarotetramate D)

3D Structure for NP0351106 (Talarotetramate D)