NP-MRD: Showing NP-Card for methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate (NP0324663)

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Record Information

Version

2.0

Created at

2022-09-12 04:53:00 UTC

Updated at

2022-09-12 04:53:00 UTC

NP-MRD ID

NP0324663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate

Description

Methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate is found in Tinospora cordifolia. Methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512082D          

 49 53  0  0  0  0            999 V2000
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4421   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2671   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4421   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6 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
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 27  1  0  0  0  0
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 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
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   -2.1849   -3.5723    0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7705    3.3230    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0043    1.4698    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    1.0568   -0.9520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7847    2.2891   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    0.6683   -0.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3921    1.4479    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  6
 38 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  1
 43 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  1
 48 89  1  0
 48 90  1  0
 48 91  1  0
 18 61  1  0
 16 60  1  0
 15 59  1  0
M  END


  Mrv1533004171512082D          

 49 53  0  0  0  0            999 V2000
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6 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
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2CCC3C(=O)OC(CC3(C)C2CCC1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O15/c1-16(35)43-15-26-28(44-17(2)36)29(45-18(3)37)30(46-19(4)38)33(49-26)48-24-10-9-22-21(27(24)32(40)41-6)7-8-23-31(39)47-25(13-34(22,23)5)20-11-12-42-14-20/h11-12,14,22-26,28-30,33H,7-10,13,15H2,1-6H3

> <INCHI_KEY>
USJADHPCIDKVQY-UHFFFAOYSA-N

> <FORMULA>
C34H42O15

> <MOLECULAR_WEIGHT>
690.695

> <EXACT_MASS>
690.252370652

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86482472115195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.245075927666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862081232238794

> <JCHEM_POLAR_SURFACE_AREA>
189.39999999999998

> <JCHEM_REFRACTIVITY>
161.35339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.485   2.461   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.255   1.127   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.795   1.127   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.565   2.461   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.495   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.495  -1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.485  -2.874   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.485  -5.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.255  -6.875   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.795  -6.875   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.565  -5.541   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.105  -5.541   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.795  -4.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.825  -6.875   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.055  -8.208   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.485  -8.208   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.825  -9.542   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.825  -4.207   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.365  -4.207   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.135  -5.541   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.675  -5.541   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.365  -6.875   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.055  -2.874   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.825  -1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.365  -1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.135  -2.874   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.135  -0.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.026  -4.368   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.346  -5.875   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.013  -6.645   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.868  -5.614   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    6   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    5   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   22   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   13   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,2H,4H,4ah,5H,6H,8H,9H,10H,10ah,10BH-naphtho[2,1-c]pyran-7-carboxylic acid	Generator

Chemical Formula

C₃₄H₄₂O₁₅

Average Mass

690.6950 Da

Monoisotopic Mass

690.25237 Da

IUPAC Name

methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2CCC3C(=O)OC(CC3(C)C2CCC1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C1=COC=C1

InChI Identifier

InChI=1S/C34H42O15/c1-16(35)43-15-26-28(44-17(2)36)29(45-18(3)37)30(46-19(4)38)33(49-26)48-24-10-9-22-21(27(24)32(40)41-6)7-8-23-31(39)47-25(13-34(22,23)5)20-11-12-42-14-20/h11-12,14,22-26,28-30,33H,7-10,13,15H2,1-6H3

InChI Key

USJADHPCIDKVQY-UHFFFAOYSA-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
Tinospora cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Clerodane diterpenoid
Oxosteroid
4-oxosteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Fatty acyl
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Furan
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	2.56	ALOGPS
logP	2.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	189.4 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	161.35 m³·mol⁻¹	ChemAxon
Polarizability	68.86 Å³	ChemAxon
Number of Rings	5	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

LOTUS database [Link]

Showing NP-Card for methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate (NP0324663)

MOL for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D MOL for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D SDF for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D-SDF for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

PDB for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D PDB for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

SMILES for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

INCHI for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

Structure for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D Structure for NP0324663 (methyl 2-(furan-3-yl)-10b-methyl-4-oxo-8-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,8h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)