NP-MRD: Showing NP-Card for 7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+ (NP0036610)

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Record Information

Version

2.0

Created at

2021-06-20 19:44:16 UTC

Updated at

2021-06-30 00:08:21 UTC

NP-MRD ID

NP0036610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2037051 belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. 7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+ is found in Paepalanthus geniculatus. 7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+ was first documented in 2012 (Amaral, F. P., et al.). Based on a literature review very few articles have been published on CHEMBL2037051.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121443D          

 75 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 27 28  1  0
 29 30  1  0
 31 32  1  0
 14 15  1  0
 19 20  1  0
  6  8  1  0
 16 25  1  0
  8  9  2  0
  9 33  1  0
 25 23  1  0
  4  5  1  0
  5  6  2  0
  4 33  1  0
 23 21  1  0
 21 18  1  0
 18 17  1  0
 17 16  1  0
  4  3  2  0
 33 34  2  0
 34 36  1  0
 43  3  1  0
 43 36  2  0
 21 22  1  0
 23 24  1  0
 25 26  1  0
 11 31  1  0
 43 42  1  0
 36 37  1  0
 37 39  1  0
 39 40  1  0
 40 42  2  0
 31 29  1  0
 40 41  1  0
 29 27  1  0
 37 38  2  0
 27 13  1  0
 34 35  1  0
 13 12  1  0
  3  2  1  0
 12 11  1  0
  2  1  1  0
  6  7  1  0
  9 10  1  0
 18 19  1  0
 16 15  1  0
 13 14  1  0
 11 10  1  0
 16 54  1  1
 21 59  1  6
 22 60  1  0
 23 61  1  1
 24 62  1  0
 25 63  1  6
 26 64  1  0
 19 56  1  0
 19 57  1  0
 18 55  1  1
 20 58  1  0
 11 50  1  1
 27 65  1  1
 28 66  1  0
 29 67  1  6
 30 68  1  0
 31 69  1  1
 32 70  1  0
 14 52  1  0
 14 53  1  0
 13 51  1  6
  8 49  1  0
  5 47  1  0
 42 75  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 35 71  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  7 48  1  0
M  END


  Mrv1652306202121443D          

 75 79  0  0  0  0            999 V2000
    0.5610   -3.2503    4.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.9541    4.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.8519    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.3811    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.9855    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.5291    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.1285    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4662   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.8367    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -0.6507   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.3882   -2.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890   -0.6041   -3.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.6266   -3.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3591    1.8286   -2.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    1.9057   -2.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.9052   -1.7445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2036    4.1963   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    5.2699   -1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    6.5745   -2.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6362    6.7967   -3.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    5.2527   -1.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7632    6.2937   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    3.9108   -0.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1149    3.8166   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    2.7438   -1.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4639    1.5200   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.5466   -3.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8088    1.4720   -4.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.8753   -4.0348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1280   -0.9478   -4.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.8891   -2.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9837   -3.1284   -3.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.2893    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.6583    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.6033    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.0708    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -2.4237    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -2.3693    1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -2.8069    4.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -2.8510    5.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -3.2566    6.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988   -2.5465    5.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -2.1565    3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -3.4359    3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -3.2842    5.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -4.0386    4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.0116    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.3395    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.1086   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.2670   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.7852   -4.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.7252   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    2.7543   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    2.7496   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    5.1582   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    6.5304   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    7.4334   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    6.0290   -3.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.3666   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    7.1144   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    3.8304    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    4.6551   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.6955   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.5870   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.8131   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.1745   -4.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -1.1101   -5.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.8922   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -2.1086   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.0182   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.8495    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -3.2766    7.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -2.5549    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -4.2566    6.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -2.5692    5.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
  6  8  1  0  0  0  0
 16 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 33  1  0  0  0  0
 25 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4 33  1  0  0  0  0
 23 21  1  0  0  0  0
 21 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
  4  3  2  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 43  3  1  0  0  0  0
 43 36  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 11 31  1  0  0  0  0
 43 42  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 42  2  0  0  0  0
 31 29  1  0  0  0  0
 40 41  1  0  0  0  0
 29 27  1  0  0  0  0
 37 38  2  0  0  0  0
 27 13  1  0  0  0  0
 34 35  1  0  0  0  0
 13 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 16 54  1  1  0  0  0
 21 59  1  6  0  0  0
 22 60  1  0  0  0  0
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 24 62  1  0  0  0  0
 25 63  1  6  0  0  0
 26 64  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 18 55  1  1  0  0  0
 20 58  1  0  0  0  0
 11 50  1  1  0  0  0
 27 65  1  1  0  0  0
 28 66  1  0  0  0  0
 29 67  1  6  0  0  0
 30 68  1  0  0  0  0
 31 69  1  1  0  0  0
 32 70  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 13 51  1  6  0  0  0
  8 49  1  0  0  0  0
  5 47  1  0  0  0  0
 42 75  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 35 71  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  7 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(OC([H])([H])[H])C3=C(C(=O)OC(=C3[H])C([H])([H])[H])C(O[H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O16/c1-8-3-10-16(25(37)40-8)19(32)15-11(24(10)38-2)4-9(29)5-12(15)41-27-23(36)21(34)18(31)14(43-27)7-39-26-22(35)20(33)17(30)13(6-28)42-26/h3-5,13-14,17-18,20-23,26-36H,6-7H2,1-2H3/t13-,14-,17-,18-,20+,21+,22-,23-,26-,27-/m1/s1

> <INCHI_KEY>
LTXGXYWAIVIDEM-QEKRRRGYSA-N

> <FORMULA>
C27H32O16

> <MOLECULAR_WEIGHT>
612.537

> <EXACT_MASS>
612.16903495

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.84243300299558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,10-dihydroxy-5-methoxy-3-methyl-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-benzo[g]isochromen-1-one

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.2123311716666676

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.608517481122476

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.880742916660067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
140.71890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,10-dihydroxy-5-methoxy-3-methyl-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzo[g]isochromen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    0.5610   -3.2503    4.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.9541    4.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.8519    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.3811    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.9855    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.5291    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.1285    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4662   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.8367    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -0.6507   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.3882   -2.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890   -0.6041   -3.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.6266   -3.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3591    1.8286   -2.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9057   -2.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.9052   -1.7445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2036    4.1963   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    5.2699   -1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    6.5745   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    6.7967   -3.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    5.2527   -1.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7632    6.2937   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    3.9108   -0.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1149    3.8166   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    2.7438   -1.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4639    1.5200   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.5466   -3.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8088    1.4720   -4.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.8753   -4.0348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1280   -0.9478   -4.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.8891   -2.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9837   -3.1284   -3.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.2893    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.6583    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.6033    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.0708    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -2.4237    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -2.3693    1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -2.8069    4.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -2.8510    5.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -3.2566    6.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988   -2.5465    5.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -2.1565    3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -3.4359    3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -3.2842    5.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -4.0386    4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.0116    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.3395    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.1086   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.2670   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.7852   -4.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.7252   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    2.7543   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    2.7496   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    5.1582   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    6.5304   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    7.4334   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    6.0290   -3.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.3666   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    7.1144   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    3.8304    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    4.6551   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.6955   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.5870   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.8131   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.1745   -4.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -1.1101   -5.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.8922   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -2.1086   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.0182   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0662   -3.2766    7.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -2.5549    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -4.2566    6.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -2.5692    5.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.561  -3.250   4.781  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.046  -1.954   4.741  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.883  -1.852   3.647  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.359  -1.381   2.417  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.993  -0.986   2.299  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.512  -0.529   1.098  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.814  -0.129   1.065  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.716  -0.466  -0.027  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.630  -0.837   0.060  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.434  -0.651  -1.041  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.012  -1.388  -2.193  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.189  -0.604  -3.066  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.792   0.627  -3.527  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.359   1.829  -2.669  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.072   1.906  -2.648  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.552   2.905  -1.744  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.204   4.196  -2.253  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.685   5.270  -1.432  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.127   6.574  -2.010  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.636   6.797  -3.324  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.220   5.253  -1.412  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.763   6.294  -0.595  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.681   3.911  -0.843  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.115   3.817  -0.886  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.084   2.744  -1.628  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.464   1.520  -0.959  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.325   0.547  -3.638  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.809   1.472  -4.616  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.707  -0.875  -4.035  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.128  -0.948  -4.239  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.254  -1.889  -2.972  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.984  -3.128  -3.661  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.211  -1.289   1.284  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.579  -1.658   1.456  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.404  -1.603   0.352  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.088  -2.071   2.706  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.521  -2.424   2.857  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.275  -2.369   1.888  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.960  -2.807   4.089  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.097  -2.851   5.201  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.765  -3.257   6.475  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.799  -2.547   5.105  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.244  -2.156   3.811  0.00  0.00           C+0
HETATM   44  H   UNK     0       1.175  -3.436   3.893  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.215  -3.284   5.657  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.192  -4.039   4.889  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.654  -1.012   3.163  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.977   0.340   0.215  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.133  -0.109  -0.962  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.423  -2.267  -1.897  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.366   0.785  -4.527  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.728   1.725  -1.645  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.764   2.754  -3.094  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.087   2.750  -0.762  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.281   5.158  -0.417  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.035   6.530  -2.083  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.397   7.433  -1.389  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.344   6.029  -3.854  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.640   5.367  -2.419  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.721   7.114  -1.123  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.414   3.830   0.219  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.436   4.655  -0.496  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.529   2.696  -2.630  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.443   1.587  -0.908  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.814   0.813  -2.693  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.722   1.175  -4.812  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.266  -1.110  -5.012  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.331  -1.892  -4.386  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.073  -2.109  -2.278  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.135  -3.018  -4.132  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.321  -1.849   0.606  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.066  -3.277   7.318  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.569  -2.555   6.720  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.199  -4.257   6.372  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.148  -2.569   5.973  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4   43    2                                                  
CONECT    4    5   33    3                                                  
CONECT    5    4    6   47                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   48                                                       
CONECT    8    6    9   49                                                  
CONECT    9    8   33   10                                                  
CONECT   10    9   11                                                       
CONECT   11   31   12   10   50                                             
CONECT   12   13   11                                                       
CONECT   13   27   12   14   51                                             
CONECT   14   15   13   52   53                                             
CONECT   15   14   16                                                       
CONECT   16   25   17   15   54                                             
CONECT   17   18   16                                                       
CONECT   18   21   17   19   55                                             
CONECT   19   20   18   56   57                                             
CONECT   20   19   58                                                       
CONECT   21   23   18   22   59                                             
CONECT   22   21   60                                                       
CONECT   23   25   21   24   61                                             
CONECT   24   23   62                                                       
CONECT   25   16   23   26   63                                             
CONECT   26   25   64                                                       
CONECT   27   28   29   13   65                                             
CONECT   28   27   66                                                       
CONECT   29   30   31   27   67                                             
CONECT   30   29   68                                                       
CONECT   31   32   11   29   69                                             
CONECT   32   31   70                                                       
CONECT   33    9    4   34                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   71                                                       
CONECT   36   34   43   37                                                  
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40   72   73   74                                             
CONECT   42   43   40   75                                                  
CONECT   43    3   36   42                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   35                                                            
CONECT   72   41                                                            
CONECT   73   41                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    0.5610   -3.2503    4.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.9541    4.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.8519    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.3811    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.9855    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.5291    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.1285    1.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4662   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.8367    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -0.6507   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.3882   -2.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1890   -0.6041   -3.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.6266   -3.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3591    1.8286   -2.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9057   -2.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.9052   -1.7445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2036    4.1963   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    5.2699   -1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    6.5745   -2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    6.7967   -3.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    5.2527   -1.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7632    6.2937   -0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    3.9108   -0.8425 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1149    3.8166   -0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    2.7438   -1.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4639    1.5200   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.5466   -3.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8088    1.4720   -4.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.8753   -4.0348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1280   -0.9478   -4.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.8891   -2.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9837   -3.1284   -3.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.2893    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.6583    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.6033    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.0708    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -2.4237    2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1917   -4.0386    4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.0116    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.3395    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.1086   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.2670   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.7852   -4.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.7252   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    2.7543   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    2.7496   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    5.1582   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    6.5304   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    7.4334   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    6.0290   -3.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.3666   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    7.1144   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    3.8304    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    4.6551   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.6955   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.5870   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.8131   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.1745   -4.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -1.1101   -5.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -1.8922   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -2.1086   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -3.0182   -4.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.8495    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -3.2766    7.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -2.5549    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -4.2566    6.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -2.5692    5.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₆

Average Mass

612.5370 Da

Monoisotopic Mass

612.16903 Da

IUPAC Name

7,10-dihydroxy-5-methoxy-3-methyl-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-benzo[g]isochromen-1-one

Traditional Name

7,10-dihydroxy-5-methoxy-3-methyl-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzo[g]isochromen-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(OC([H])([H])[H])C3=C(C(=O)OC(=C3[H])C([H])([H])[H])C(O[H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H]

InChI Identifier

InChI=1S/C27H32O16/c1-8-3-10-16(25(37)40-8)19(32)15-11(24(10)38-2)4-9(29)5-12(15)41-27-23(36)21(34)18(31)14(43-27)7-39-26-22(35)20(33)17(30)13(6-28)42-26/h3-5,13-14,17-18,20-23,26-36H,6-7H2,1-2H3/t13-,14-,17-,18-,20+,21+,22-,23-,26-,27-/m1/s1

InChI Key

LTXGXYWAIVIDEM-QEKRRRGYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinocephalus geniculatus	JEOL database	Amaral, F. P., et al, J. Nat. Prod. 75, 547 (2012)

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	-0.81	ALOGPS
logP	-1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.72 m³·mol⁻¹	ChemAxon
Polarizability	59.84 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

28525951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57409959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Amaral, F. P., et al. (2012). Amaral, F. P., et al, J. Nat. Prod. 75, 547 (2012). J. Nat. Prod..

Showing NP-Card for 7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+ (NP0036610)

MOL for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

3D MOL for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

3D SDF for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

3D-SDF for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

PDB for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

3D PDB for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

SMILES for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

INCHI for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

Structure for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)

3D Structure for NP0036610 (7,9,10-trihydroxy-5-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one-9-O-bet+)