NP-MRD: Showing NP-Card for (1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol (NP0208707)

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Record Information

Version

2.0

Created at

2022-09-05 05:48:52 UTC

Updated at

2022-09-05 05:48:52 UTC

NP-MRD ID

NP0208707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol

Description

Certonardoside H2 belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol is found in Certonardoa semiregularis. Based on a literature review very few articles have been published on Certonardoside H2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207482D          

 44 48  0  0  1  0            999 V2000
    5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0694   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9273   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -2.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3563   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1570   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -1.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2995   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3764   -2.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1834   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7354   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0944   -1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6043   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1564   -2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8593   -3.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6662   -3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3072   -4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -3.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6933   -3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -3.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8863   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8244   -2.8658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2113   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -2.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2116   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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  6  0  0  0
 15 13  1  1  0  0  0
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 17 18  1  1  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
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 22 23  1  6  0  0  0
 24 22  1  1  0  0  0
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 27 28  1  1  0  0  0
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 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  1  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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    8.4884    0.6565    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -0.1413    2.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8313   -1.5458    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -1.9972    2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -1.1754    1.6344 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4361   -1.8132    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -2.0330    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.8043   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -1.1739   -2.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
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 38 40  1  0
  6 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  3  1  0
 36 15  1  0
 36 19  1  0
 33 20  1  0
 31 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
  4 49  1  0
  4 50  1  0
  6 51  1  6
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  6
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 17 68  1  1
 18 69  1  0
 19 70  1  1
 20 71  1  6
 21 72  1  0
 21 73  1  0
 22 74  1  6
 23 75  1  0
 24 76  1  1
 25 77  1  1
 26 78  1  0
 27 79  1  1
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  1
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  1
 42104  1  0
 43105  1  1
 44106  1  0
M  END


  Mrv1652309052207482D          

 44 48  0  0  1  0            999 V2000
    5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.7052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0694   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9273   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6418   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   -2.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3563   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0707   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1570   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -1.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2995   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3764   -2.2527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1834   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7354   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5424   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0944   -1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7974   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6043   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1564   -2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8593   -3.7234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6662   -3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3072   -4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453   -3.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6933   -3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   -3.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8863   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244   -2.8658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2113   -3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -2.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6405   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -2.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2116   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  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  6  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  1  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0208707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O9/c1-18(2)20(11-14-43-33-32(41)31(40)27(42-6)17-44-33)8-7-19(3)23-16-26(38)28-21-15-25(37)29-30(39)24(36)10-13-34(29,4)22(21)9-12-35(23,28)5/h18-33,36-41H,7-17H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-/m1/s1

> <INCHI_KEY>
BXXPBXYXAWAFBG-MHSAZNSGSA-N

> <FORMULA>
C35H62O9

> <MOLECULAR_WEIGHT>
626.872

> <EXACT_MASS>
626.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46386981681526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6R,7S,8S,10R,11S,12R,14R,15R)-14-[(2R,5R)-5-(2-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,12-tetrol

> <JCHEM_LOGP>
2.6651269826666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.48875446883228

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.26407053040519

> <JCHEM_PKA_STRONGEST_BASIC>
-0.674157332033897

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
166.49450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,7S,8S,10R,11S,12R,14R,15R)-14-[(2R,5R)-5-(2-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.261  -3.183   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.595  -2.413   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.929  -3.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.262  -2.413   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.596  -3.183   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.596  -4.723   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.930  -5.493   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.263  -4.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.597  -5.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.931  -4.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.264  -5.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.598  -4.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.932  -5.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.932  -7.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.265  -4.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.426  -3.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.933  -2.871   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.559  -1.464   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.703  -4.205   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.209  -4.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.239  -3.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.746  -3.701   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      33.776  -2.556   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      33.222  -5.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.728  -5.486   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      35.759  -4.341   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      35.204  -6.950   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      36.710  -7.271   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      34.174  -8.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.667  -7.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.191  -6.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.161  -7.454   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.685  -5.990   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.654  -7.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.148  -6.814   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.672  -5.349   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.528  -6.380   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.931  -3.183   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.264  -2.413   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.597  -2.413   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.262  -5.493   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.262  -7.033   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.929  -4.723   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.595  -5.493   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   36                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   19   15   37                                             
CONECT   37   36                                                            
CONECT   38   10   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    6   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₉

Average Mass

626.8720 Da

Monoisotopic Mass

626.43938 Da

IUPAC Name

(1S,2R,5S,6R,7S,8S,10R,11S,12R,14R,15R)-14-[(2R,5R)-5-(2-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,12-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4C[C@H](O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H62O9/c1-18(2)20(11-14-43-33-32(41)31(40)27(42-6)17-44-33)8-7-19(3)23-16-26(38)28-21-15-25(37)29-30(39)24(36)10-13-34(29,4)22(21)9-12-35(23,28)5/h18-33,36-41H,7-17H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35-/m1/s1

InChI Key

BXXPBXYXAWAFBG-MHSAZNSGSA-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
Certonardoa semiregularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
3-hydroxysteroid
4-hydroxysteroid
3-beta-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.67	ChemAxon
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-0.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.49 m³·mol⁻¹	ChemAxon
Polarizability	73.46 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

23339487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol (NP0208707)

MOL for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

3D MOL for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

3D SDF for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

3D-SDF for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

PDB for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

3D PDB for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

SMILES for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

INCHI for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

Structure for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)

3D Structure for NP0208707 ((1r,3r,3as,3br,5s,5as,6r,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-(2-{[(2r,3r,4r,5r)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,5,6,7-tetrol)