NP-MRD: Showing NP-Card for angudracanoside F (NP0035490)

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Record Information

Version

2.0

Created at

2021-06-20 18:55:17 UTC

Updated at

2021-06-30 00:06:30 UTC

NP-MRD ID

NP0035490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

angudracanoside F

Provided By

JEOL Database JEOL Logo

Description

Angudracanoside F belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. angudracanoside F is found in Dracaena angustifolia. angudracanoside F was first documented in 2010 (Xu, M., et al.). Based on a literature review very few articles have been published on Angudracanoside F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120553D          

107114  0  0  0  0            999 V2000
    6.8657    9.3574   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    8.2556   -1.3646 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3753    8.3004    0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9536    7.7561    0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6231    6.7222   -0.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    7.2669   -2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    8.3375   -2.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5150    5.5965   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    4.5405   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2562    3.1469   -0.9003 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9296    2.4162   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7583    1.0145   -0.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8238    0.0589   -1.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5004   -1.3842   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.8577   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -3.3531   -0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8551   -3.8672   -1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0719   -4.4337   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -2.7624   -1.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2065   -1.5749   -0.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1414   -2.0654    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -1.9215   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9420   -0.6179    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -0.3976   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1612   -1.3535    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8744   -1.1048    2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -2.8041    0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5777   -3.6758    1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -4.9348    0.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7816   -4.7518   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365   -5.9973   -1.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8791   -6.9058   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1552   -8.1720   -0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393   -7.1064    1.0159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8059   -7.8444    1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -5.7586    1.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7602   -5.9827    2.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -3.0531    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9709   -4.3151   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.9547   -0.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8752   -0.8680    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    0.4872   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257    1.5288   -0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5096    2.9455   -0.9837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8978    3.4410   -0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9330    3.6032    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    4.7202   -1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2300    6.0913   -0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0682    6.8961   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    9.2841   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    9.2786   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   10.3508   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    7.2900   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    9.3220    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    7.7139    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    7.3282    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    8.5954    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    8.3177   -3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    9.2794   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    4.6299   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    2.6940   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    3.1706    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    2.3089   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.0604    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.2137   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    0.2798   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -2.0743   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -3.8912   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -3.6032    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -4.6784   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -3.7282    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -3.1778   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781   -2.4219   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -0.8159   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.0347   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.6391    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -0.5160   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317   -1.1712    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.8367    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253   -2.9628   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -5.4465    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7750   -5.7840   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374   -6.4859   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8419   -6.4549    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4753   -8.7354   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -7.7288    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2980   -7.7683    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4916   -5.2200    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054   -5.0979    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -3.1337    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -4.4309   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -1.8611    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -0.3776    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.3164    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.3772   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.5894    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.2105   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    3.6332   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    2.9286   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    4.0424    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    4.2486    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    2.6573    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    4.7296   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    5.9856    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    6.3873   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    7.8886   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    7.0278   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  6  0  0  0
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 40 20  1  0  0  0  0
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 38 39  1  0  0  0  0
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M  END

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
    6.8657    9.3574   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    8.2556   -1.3646 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3753    8.3004    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    7.7561    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    6.7222   -0.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    7.2669   -2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    8.3375   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.5965   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    4.5405   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5004   -1.3842   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9420   -0.6179    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -0.3976   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612   -1.3535    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8200   -2.8041    0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9060   -4.9348    0.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7816   -4.7518   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1365   -5.9973   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791   -6.9058   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120553D          

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M  END
> <DATABASE_ID>
NP0035490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O12/c1-17-7-10-37(46-14-17)18(2)28-26(49-37)13-23-21-6-5-19-11-20(38)12-27(36(19,4)22(21)8-9-35(23,28)3)47-34-31(43)32(25(40)16-45-34)48-33-30(42)29(41)24(39)15-44-33/h5,17-18,20-34,38-43H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37+/m0/s1

> <INCHI_KEY>
PDBKQWDSKXVQCM-IPVKTYBRSA-N

> <FORMULA>
C37H58O12

> <MOLECULAR_WEIGHT>
694.859

> <EXACT_MASS>
694.392827308

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.11270739824681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.342698973666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.524303227867481

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.977479137252097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475270743329

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
174.63940000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
    6.8657    9.3574   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    8.2556   -1.3646 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3753    8.3004    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    7.7561    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    6.7222   -0.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    7.2669   -2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5150    5.5965   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    4.5405   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2562    3.1469   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    2.4162   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7583    1.0145   -0.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5004   -1.3842   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.8577   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -3.3531   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9709   -4.3151   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.9547   -0.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8752   -0.8680    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279    0.4872   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257    1.5288   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    2.9455   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    3.4410   -0.5522 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9330    3.6032    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    4.7202   -1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2300    6.0913   -0.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0682    6.8961   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    9.2841   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    9.2786   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   10.3508   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2504    8.5954    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    8.3177   -3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2122    4.6299   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576    2.6940   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    3.1706    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    2.3089   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.0604    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.2137   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0406   -3.6032    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0940    1.5894    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.2105   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    3.6332   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    2.9286   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    4.0424    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    4.2486    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    2.6573    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    4.7296   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    5.9856    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    6.3873   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    7.8886   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    7.0278   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0
  7  6  1  0
  5  6  1  6
 45 11  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 32 33  1  0
  9 10  1  0
 47  9  1  0
 47 45  1  0
 11 10  1  0
 22 38  1  0
 38 27  1  0
 48 47  1  0
  9  8  1  0
  5 48  1  0
 19 17  1  0
 27 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 19 20  1  0
 17 16  1  0
 16 15  1  0
 40 20  1  0
 40 15  1  0
 25 26  1  0
 27 28  1  0
 38 39  1  0
 40 42  1  0
 15 14  2  0
 14 13  1  0
 12 13  1  0
 42 12  1  0
 34 35  1  0
 36 37  1  0
 29 36  1  0
 42 43  1  0
 12 11  1  0
 45 44  1  0
 44 43  1  0
 36 34  1  0
 17 18  1  0
 20 21  1  0
 34 32  1  0
 48 49  1  0
  5  4  1  0
  2  1  1  0
  4  3  1  0
 40 41  1  1
  3  2  1  0
 45 46  1  1
 29 28  1  0
 22 21  1  0
  5  8  1  0
 37 89  1  0
 33 85  1  0
 29 81  1  6
 32 84  1  1
 34 86  1  6
 35 87  1  0
 36 88  1  1
 31 82  1  0
 31 83  1  0
 39 91  1  0
 26 79  1  0
 22 75  1  6
 25 78  1  1
 27 80  1  6
 38 90  1  1
 24 76  1  0
 24 77  1  0
  4 56  1  0
  4 57  1  0
  3 54  1  0
  3 55  1  0
  2 53  1  1
  7 58  1  0
  7 59  1  0
 11 63  1  6
 10 61  1  0
 10 62  1  0
  9 60  1  6
 47103  1  6
 48104  1  1
 19 72  1  0
 19 73  1  0
 17 70  1  6
 16 68  1  0
 16 69  1  0
 20 74  1  6
 14 67  1  0
 13 65  1  0
 13 66  1  0
 42 95  1  6
 12 64  1  1
 44 98  1  0
 44 99  1  0
 43 96  1  0
 43 97  1  0
 18 71  1  0
 49105  1  0
 49106  1  0
 49107  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 46100  1  0
 46101  1  0
 46102  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       6.866   9.357  -1.649  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.850   8.256  -1.365  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.375   8.300   0.094  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.954   7.756   0.255  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.623   6.722  -0.823  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.723   7.267  -2.142  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.652   8.338  -2.307  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.515   5.596  -0.690  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.907   4.540  -1.427  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.256   3.147  -0.900  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.930   2.416  -1.078  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.758   1.014  -0.483  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.824   0.059  -1.035  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.500  -1.384  -0.819  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.300  -1.858  -0.438  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.095  -3.353  -0.287  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.855  -3.867  -1.036  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.072  -4.434  -0.096  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.148  -2.762  -1.827  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.207  -1.575  -0.909  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.141  -2.065   0.070  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.511  -1.922  -0.332  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.942  -0.618   0.049  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.328  -0.398  -0.230  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.161  -1.353   0.618  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.874  -1.105   2.005  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.820  -2.804   0.233  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.578  -3.676   1.090  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.906  -4.935   0.496  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.782  -4.752  -0.619  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.136  -5.997  -1.225  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.879  -6.906  -0.246  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.155  -8.172  -0.846  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.039  -7.106   1.016  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.806  -7.844   1.982  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.613  -5.759   1.591  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.760  -5.983   2.725  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.307  -3.053   0.361  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.971  -4.315  -0.248  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.071  -0.955  -0.201  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.875  -0.868   1.335  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.328   0.487  -0.812  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.226   1.529  -0.453  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.510   2.946  -0.984  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.898   3.441  -0.552  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.933   3.603   0.989  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.378   4.720  -1.299  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.230   6.091  -0.630  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.068   6.896  -1.200  0.00  0.00           C+0
HETATM   50  H   UNK     0       7.240   9.284  -2.675  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.723   9.279  -0.972  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.422  10.351  -1.522  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.347   7.290  -1.528  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.405   9.322   0.492  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.069   7.714   0.709  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.856   7.328   1.260  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.250   8.595   0.185  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.982   8.318  -3.351  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.108   9.279  -2.164  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.212   4.630  -2.478  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.058   2.694  -1.493  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.593   3.171   0.141  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.782   2.309  -2.166  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.893   1.060   0.603  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.962   0.214  -2.112  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.786   0.280  -0.557  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.323  -2.074  -1.001  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.970  -3.891  -0.675  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.041  -3.603   0.779  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.140  -4.678  -1.715  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.233  -3.728   0.567  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.770  -3.178  -2.260  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.778  -2.422  -2.658  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.699  -0.816  -1.526  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.598  -2.035  -1.420  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.545   0.639   0.047  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.520  -0.516  -1.303  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.232  -1.171   0.478  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.938  -0.837   2.068  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.125  -2.963  -0.810  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.990  -5.447   0.185  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.775  -5.784  -2.089  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.237  -6.486  -1.621  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.842  -6.455   0.023  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.475  -8.735  -0.113  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.162  -7.729   0.798  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.298  -7.768   2.815  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.492  -5.220   1.968  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.405  -5.098   2.949  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.030  -3.134   1.419  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.998  -4.431  -0.181  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.781  -1.861   1.789  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.721  -0.378   1.828  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.031  -0.316   1.603  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.288   0.377  -1.908  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.094   1.589   0.631  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.742   1.210  -0.854  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.269   3.633  -0.632  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.435   2.929  -2.079  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.872   4.042   1.340  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.115   4.249   1.329  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.814   2.657   1.523  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.954   4.730  -2.312  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.056   5.986   0.443  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.119   6.387  -1.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.020   7.889  -0.741  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.152   7.028  -2.284  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    7    1    3   53                                             
CONECT    3    4    2   54   55                                             
CONECT    4    5    3   56   57                                             
CONECT    5    6   48    4    8                                             
CONECT    6    7    5                                                       
CONECT    7    2    6   58   59                                             
CONECT    8    9    5                                                       
CONECT    9   10   47    8   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   45   10   12   63                                             
CONECT   12   13   42   11   64                                             
CONECT   13   14   12   65   66                                             
CONECT   14   15   13   67                                                  
CONECT   15   16   40   14                                                  
CONECT   16   17   15   68   69                                             
CONECT   17   19   16   18   70                                             
CONECT   18   17   71                                                       
CONECT   19   17   20   72   73                                             
CONECT   20   19   40   21   74                                             
CONECT   21   20   22                                                       
CONECT   22   38   23   21   75                                             
CONECT   23   24   22                                                       
CONECT   24   25   23   76   77                                             
CONECT   25   27   24   26   78                                             
CONECT   26   25   79                                                       
CONECT   27   38   25   28   80                                             
CONECT   28   27   29                                                       
CONECT   29   30   36   28   81                                             
CONECT   30   31   29                                                       
CONECT   31   32   30   82   83                                             
CONECT   32   31   33   34   84                                             
CONECT   33   32   85                                                       
CONECT   34   35   36   32   86                                             
CONECT   35   34   87                                                       
CONECT   36   37   29   34   88                                             
CONECT   37   36   89                                                       
CONECT   38   22   27   39   90                                             
CONECT   39   38   91                                                       
CONECT   40   20   15   42   41                                             
CONECT   41   40   92   93   94                                             
CONECT   42   40   12   43   95                                             
CONECT   43   42   44   96   97                                             
CONECT   44   45   43   98   99                                             
CONECT   45   11   47   44   46                                             
CONECT   46   45  100  101  102                                             
CONECT   47    9   45   48  103                                             
CONECT   48   47    5   49  104                                             
CONECT   49   48  105  106  107                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  228    0
END

RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
    6.8657    9.3574   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    8.2556   -1.3646 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3753    8.3004    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    7.7561    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    6.7222   -0.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233    7.2669   -2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    8.3375   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.5965   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    4.5405   -1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2562    3.1469   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    2.4162   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7583    1.0145   -0.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8238    0.0589   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.3842   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.8577   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -3.3531   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -3.8672   -1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0719   -4.4337   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₂

Average Mass

694.8590 Da

Monoisotopic Mass

694.39283 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C1([H])[H]

InChI Identifier

InChI=1S/C37H58O12/c1-17-7-10-37(46-14-17)18(2)28-26(49-37)13-23-21-6-5-19-11-20(38)12-27(36(19,4)22(21)8-9-35(23,28)3)47-34-31(43)32(25(40)16-45-34)48-33-30(42)29(41)24(39)15-44-33/h5,17-18,20-34,38-43H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37+/m0/s1

InChI Key

PDBKQWDSKXVQCM-IPVKTYBRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Dracaena angustifolia	JEOL database	Xu, M., et al, J. Nat. Prod. 73, 1524 (2010)

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	1.47	ALOGPS
logP	1.34	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	174.64 m³·mol⁻¹	ChemAxon
Polarizability	77.11 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

46939336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu, M., et al. (2010). Xu, M., et al, J. Nat. Prod. 73, 1524 (2010). J. Nat. Prod..

Showing NP-Card for angudracanoside F (NP0035490)

MOL for NP0035490 (angudracanoside F)

3D MOL for NP0035490 (angudracanoside F)

3D SDF for NP0035490 (angudracanoside F)

3D-SDF for NP0035490 (angudracanoside F)

PDB for NP0035490 (angudracanoside F)

3D PDB for NP0035490 (angudracanoside F)

SMILES for NP0035490 (angudracanoside F)

INCHI for NP0035490 (angudracanoside F)

Structure for NP0035490 (angudracanoside F)

3D Structure for NP0035490 (angudracanoside F)