NP-MRD: Showing NP-Card for Thorectidiol B Diacetate (NP0331486)

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Record Information

Version

2.0

Created at

2023-02-02 00:00:49 UTC

Updated at

2024-09-03 04:15:52 UTC

NP-MRD ID

NP0331486

Natural Product DOI

https://doi.org/10.57994/0440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thorectidiol B Diacetate

Description

Thorectidiol B Diacetate is also known as thorectidiol b diacetic acid. Thorectidiol B Diacetate was first documented in 2023 (PMID: 36657039). Based on a literature review very few articles have been published on Thorectidiol B Diacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652302022301002D          

 56 61  0  0  1  0            999 V2000
   -2.8697    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1044    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  6  0  0  0
 27 40  1  0  0  0  0
 24 41  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
  2 56  1  0  0  0  0
M  END


  Mrv1652302022301002D          

 56 61  0  0  1  0            999 V2000
   -2.8697    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1044    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  6  0  0  0
 27 40  1  0  0  0  0
 24 41  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
  2 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC(C)=O)=C(C2=C1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2)C1=C2C=C[C@@](C)(CCC3=C(C)CCCC3(C)C)OC2=C(OC)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H62O8/c1-29-15-13-21-45(5,6)35(29)19-25-47(9)23-17-33-41(37(53-31(3)49)27-39(51-11)43(33)55-47)42-34-18-24-48(10,26-20-36-30(2)16-14-22-46(36,7)8)56-44(34)40(52-12)28-38(42)54-32(4)50/h17-18,23-24,27-28H,13-16,19-22,25-26H2,1-12H3/t47-,48-/m0/s1

> <INCHI_KEY>
ZABFGDYTNLMKSZ-CRKOEVGVSA-N

> <FORMULA>
C48H62O8

> <MOLECULAR_WEIGHT>
767.016

> <EXACT_MASS>
766.444468956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.26198848232413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2'R)-6'-(acetyloxy)-8,8'-dimethoxy-2,2'-dimethyl-2,2'-bis[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-2H,2'H-[5,5'-bichromene]-6-yl acetate

> <JCHEM_LOGP>
10.30791124

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.335242570580508

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
224.0344

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'R)-6'-(acetyloxy)-8,8'-dimethoxy-2,2'-dimethyl-2,2'-bis[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-[5,5'-bichromene]-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-FEB-23         0                                  
HETATM    1  C   UNK     0      -5.357   4.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.883   3.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.894   1.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.377   2.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.850   3.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.860   5.297   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.712  -0.595   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.228  -0.328   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.755   1.119   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.765   2.299   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.272   1.387   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.262   0.207   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.735  -1.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.218  -1.508   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.433  -3.033   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.074  -2.538   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.195  -3.757   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.420   0.421   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.904   0.153   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.420  -1.119   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.937   0.153   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.927   1.333   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.400   2.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6   12                                                       
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   11   23                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39   40                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   27                                                            
CONECT   40   27   41                                                       
CONECT   41   24   40   42                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   23   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    3   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    2                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
Thorectidiol b diacetic acid	Generator

Chemical Formula

C₄₈H₆₂O₈

Average Mass

767.0160 Da

Monoisotopic Mass

766.44447 Da

IUPAC Name

(2R,2'R)-6'-(acetyloxy)-8,8'-dimethoxy-2,2'-dimethyl-2,2'-bis[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-2H,2'H-[5,5'-bichromene]-6-yl acetate

Traditional Name

(2R,2'R)-6'-(acetyloxy)-8,8'-dimethoxy-2,2'-dimethyl-2,2'-bis[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-[5,5'-bichromene]-6-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(OC(C)=O)=C(C2=C1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2)C1=C2C=C[C@@](C)(CCC3=C(C)CCCC3(C)C)OC2=C(OC)C=C1OC(C)=O

InChI Identifier

InChI=1S/C48H62O8/c1-29-15-13-21-45(5,6)35(29)19-25-47(9)23-17-33-41(37(53-31(3)49)27-39(51-11)43(33)55-47)42-34-18-24-48(10,26-20-36-30(2)16-14-22-46(36,7)8)56-44(34)40(52-12)28-38(42)54-32(4)50/h17-18,23-24,27-28H,13-16,19-22,25-26H2,1-12H3/t47-,48-/m0/s1

InChI Key

ZABFGDYTNLMKSZ-CRKOEVGVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	davewill@chem.ubc.ca	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
elegans		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
1-benzopyran
Benzopyran
Anisole
Alkyl aryl ether
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Enol ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	10.31	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.03 m³·mol⁻¹	ChemAxon
Polarizability	87.26 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

171352461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams DE, Cassel J, Zhu JL, Yang JX, de Voogd NJ, Matainaho T, Salvino JM, Wang YA, Montaner LJ, Tietjen I, Andersen RJ: Thorectidiol A Isolated from the Marine Sponge Dactylospongia elegans Disrupts Interactions of the SARS-CoV-2 Spike Receptor Binding Domain with the Host ACE2 Receptor. J Nat Prod. 2023 Mar 24;86(3):582-588. doi: 10.1021/acs.jnatprod.2c01030. Epub 2023 Jan 19. [PubMed:36657039 ]

Showing NP-Card for Thorectidiol B Diacetate (NP0331486)

MOL for NP0331486 (Thorectidiol B Diacetate)

3D MOL for NP0331486 (Thorectidiol B Diacetate)

3D SDF for NP0331486 (Thorectidiol B Diacetate)

3D-SDF for NP0331486 (Thorectidiol B Diacetate)

PDB for NP0331486 (Thorectidiol B Diacetate)

3D PDB for NP0331486 (Thorectidiol B Diacetate)

SMILES for NP0331486 (Thorectidiol B Diacetate)

INCHI for NP0331486 (Thorectidiol B Diacetate)

Structure for NP0331486 (Thorectidiol B Diacetate)

3D Structure for NP0331486 (Thorectidiol B Diacetate)