NP-MRD: Showing NP-Card for {6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate (NP0287415)

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Record Information

Version

1.0

Created at

2022-09-09 16:28:41 UTC

Updated at

2022-09-09 16:28:41 UTC

NP-MRD ID

NP0287415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate

Description

{6-[(4,5-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. {6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate is found in Sinocrassula indica. {6-[(4,5-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508422D          

 59 64  0  0  0  0            999 V2000
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    1.4289    0.0000    0.0000 O   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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    0.0000    0.0000    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
   -1.4289   -0.0000    0.0000 C   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
   -2.1434    1.2375    0.0000 O   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   -2.8875    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   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  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0  0
 11 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
 14 16  1  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  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
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  2  0  0  0  0
 20 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 17 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   10.8672    3.0751    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565    3.0782    0.7877 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8499    4.3150    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2398    5.4197    0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701    1.8915    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    2.0522   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1114    0.6055    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   -0.5753   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035   -0.6635   -0.2015 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5975   -0.6372    1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.5870    1.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6169   -1.3343    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -0.9871    0.8142 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3963   -2.0338    0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6256   -2.3784   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.7990    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -0.5875    0.4776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3419   -0.6276   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.5156   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.5507   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -2.9480   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5313   -5.6258   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7427   -5.2191   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -3.8973   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3828    1.5626   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7858    2.8128   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0755    1.3615    1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6125    3.1955    1.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3243    4.3817    0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3097    2.4557    1.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6615    1.1580    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635    2.3258   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    2.2254   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5803    0.9628   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0156   -3.7602   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -1.8516   -1.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8748   -2.0037   -1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3510    2.3868    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1898    2.7595    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885    4.0907    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9581    3.1003    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    4.3561   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    4.2672    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615    5.8974    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -0.5652   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1182   -1.4717    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409    0.2281   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200   -1.4650    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.9899    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -2.9741    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -2.4321   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -3.4017   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4052   -0.8879   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7811    0.4434    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0287415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)C(=O)OCC1OC(OC2C(C)OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O22/c1-12(9-38)34(51)52-11-20-23(43)26(46)29(49)37(57-20)58-31-13(2)53-35(30(50)27(31)47)59-33-24(44)21-17(41)7-16(54-36-28(48)25(45)22(42)19(10-39)56-36)8-18(21)55-32(33)14-3-5-15(40)6-4-14/h3-8,12-13,19-20,22-23,25-31,35-43,45-50H,9-11H2,1-2H3

> <INCHI_KEY>
WRBXFHFSNJEQQL-UHFFFAOYSA-N

> <FORMULA>
C37H46O22

> <MOLECULAR_WEIGHT>
842.753

> <EXACT_MASS>
842.248073121

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
81.6518624627824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-2.429387367666666

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556720251682805

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083345111364963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786407334803046

> <JCHEM_POLAR_SURFACE_AREA>
350.74000000000007

> <JCHEM_REFRACTIVITY>
190.4362

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   54                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   52                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   50                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   24   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41                                                  
CONECT   41   40   19   42                                                  
CONECT   42   41                                                            
CONECT   43   20   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43                                                       
CONECT   50   17   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   13   53                                                  
CONECT   53   52                                                            
CONECT   54   11   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    9   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoic acid	Generator

Chemical Formula

C₃₇H₄₆O₂₂

Average Mass

842.7530 Da

Monoisotopic Mass

842.24807 Da

IUPAC Name

{6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CO)C(=O)OCC1OC(OC2C(C)OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H46O22/c1-12(9-38)34(51)52-11-20-23(43)26(46)29(49)37(57-20)58-31-13(2)53-35(30(50)27(31)47)59-33-24(44)21-17(41)7-16(54-36-28(48)25(45)22(42)19(10-39)56-36)8-18(21)55-32(33)14-3-5-15(40)6-4-14/h3-8,12-13,19-20,22-23,25-31,35-43,45-50H,9-11H2,1-2H3

InChI Key

WRBXFHFSNJEQQL-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
Sinocrassula indica	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
Clerodane diterpenoid
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Pyran
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	-0.19	ALOGPS
logP	-2.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	190.44 m³·mol⁻¹	ChemAxon
Polarizability	81.65 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

LOTUS database [Link]

Showing NP-Card for {6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate (NP0287415)

MOL for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

3D MOL for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

3D SDF for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

3D-SDF for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

PDB for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

3D PDB for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

SMILES for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

INCHI for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

Structure for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)

3D Structure for NP0287415 ({6-[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2-methylpropanoate)