NP-MRD: Showing NP-Card for (1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate (NP0186596)

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Record Information

Version

2.0

Created at

2022-09-04 02:30:07 UTC

Updated at

2022-09-04 02:30:07 UTC

NP-MRD ID

NP0186596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate

Description

(1S)-1-[(1R,4R,5R,6R,8S,10R,11R,12R,16S,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate is found in Actaea simplex. Based on a literature review very few articles have been published on (1S)-1-[(1R,4R,5R,6R,8S,10R,11R,12R,16S,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204302D          

 49 55  0  0  1  0            999 V2000
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1119    2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0111   -0.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5544    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  8 10  2  0  0  0  0
 11  6  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 21 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  1  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 23 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 48  1  0  0  0  0
 21 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END

     RDKit          3D

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    4.2389    0.5900    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    2.4093    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    2.2362    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.8690   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    2.5036   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    2.0621    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    3.1399    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    3.2562   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    2.9193    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.3810   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    2.0823   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    0.7538   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 43  1  0
 43 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 43 42  1  0
 42 41  1  0
 41 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 30 27  1  0
 27 28  1  0
 27 29  1  0
 18 11  1  0
 48 21  1  0
 39 32  1  0
 48 15  1  0
 45 23  1  0
 27 26  1  0
 45 43  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  6
  9 60  1  0
  9 61  1  0
  9 62  1  0
 11 63  1  1
 12 64  1  0
 12 65  1  0
 13 66  1  6
 14 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  1
 17 71  1  0
 19 72  1  6
 20 73  1  0
 22 74  1  0
 22 75  1  0
 22 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  6
 44101  1  0
 44102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 49107  1  0
 49108  1  0
 49109  1  0
 42 99  1  0
 42100  1  0
 41 97  1  0
 41 98  1  0
 30 87  1  1
 32 88  1  1
 34 89  1  0
 34 90  1  0
 35 91  1  6
 36 92  1  0
 37 93  1  1
 38 94  1  0
 39 95  1  6
 40 96  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
M  END


  Mrv1652309042204302D          

 49 55  0  0  1  0            999 V2000
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1119    2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0111   -0.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  8 10  2  0  0  0  0
 11  6  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  1  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 23 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 48  1  0  0  0  0
 21 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0186596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)[C@@H](OC(C)=O)[C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4[C@]5(C[C@@]35CC[C@]21C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h11,19,21-23,25-31,40-44H,10,12-18H2,1-9H3/t19-,21-,22+,23-,25+,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38-/m1/s1

> <INCHI_KEY>
JJQWNJKBKYZYPG-PLYCVDNSSA-N

> <FORMULA>
C38H60O11

> <MOLECULAR_WEIGHT>
692.887

> <EXACT_MASS>
692.413562752

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31283365735575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1R,4R,5R,6R,8S,10R,11R,12R,16S,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate

> <JCHEM_LOGP>
2.5003995443333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.245407298554708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.871247036060977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668373

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
177.7582

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1R,4R,5R,6R,8S,10R,11R,12R,16S,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      18.473   3.708   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.009   4.185   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.864   3.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.834   4.301   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.893   2.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.718   2.126   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.037   0.619   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.502   0.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.647   1.172   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.821  -1.364   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.804   0.519   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.148  -0.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.832   3.847   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.950   8.066   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.673   5.413   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.859   5.573   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   48                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   48                                             
CONECT   22   21                                                            
CONECT   23   21   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39                                                            
CONECT   41   30   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   26   44   45                                             
CONECT   44   43   45                                                       
CONECT   45   44   23   43   46                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   15   21   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S)-1-[(1R,4R,5R,6R,8S,10R,11R,12R,16S,18S,21R)-10,11-Dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0,.0,.0,.0,]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₁

Average Mass

692.8870 Da

Monoisotopic Mass

692.41356 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(C)(C)[C@@H](OC(C)=O)[C@@H]1C[C@@H](C)[C@H]2[C@@](O)(O1)[C@H](O)[C@@]1(C)C3=CC[C@H]4[C@]5(C[C@@]35CC[C@]21C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

InChI Identifier

InChI=1S/C38H60O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h11,19,21-23,25-31,40-44H,10,12-18H2,1-9H3/t19-,21-,22+,23-,25+,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38-/m1/s1

InChI Key

JJQWNJKBKYZYPG-PLYCVDNSSA-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
Actaea simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen 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

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

162919959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate (NP0186596)

MOL for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

3D MOL for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

3D SDF for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

3D-SDF for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

PDB for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

3D PDB for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

SMILES for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

INCHI for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

Structure for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)

3D Structure for NP0186596 ((1s)-1-[(1r,4r,5r,6r,8s,10r,11r,12r,16s,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-methoxy-2-methylpropyl acetate)