NP-MRD: Showing NP-Card for khayalenoid A (NP0038478)

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Record Information

Version

2.0

Created at

2021-06-20 21:09:20 UTC

Updated at

2021-06-30 00:11:17 UTC

NP-MRD ID

NP0038478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

khayalenoid A

Provided By

JEOL Database JEOL Logo

Description

khayalenoid A is found in Khaya senegalensis. khayalenoid A was first documented in 2009 (Yuan, T., et al.). Based on a literature review very few articles have been published on Khayalenoid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123093D          

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M  END

     RDKit          3D

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 30 63  1  1
  5 43  1  1
 35 66  1  0
 33 65  1  0
 32 64  1  0
 37 67  1  0
 37 68  1  0
 37 69  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 15 50  1  0
  8 44  1  0
 16 51  1  1
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
M  END


  Mrv1652306202123093D          

 73 78  0  0  0  0            999 V2000
    2.8137   -5.5733   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -4.6777   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -4.2327   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -4.5816   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -3.2680    0.6898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4326   -2.4852    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.0941    0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2470   -0.4653    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -1.0567   -0.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3012   -1.3669   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.2917   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    1.2893    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.0445    1.8793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7617   -0.4285    2.1395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9959   -0.3837    2.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -1.2748    2.8938 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0294   -0.5391    3.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.3915    5.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.3274    6.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -0.7706    5.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -1.8875    1.9862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7262   -0.9895    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -3.1764    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.2402    0.5498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1905    2.6285    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    3.6363    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    4.9892    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    5.9172    1.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    5.1466    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.9727   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1913    4.3815   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    5.4112   -2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    5.4180   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    4.4711   -2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    3.8571   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.8979   -0.5619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3140    3.4051   -1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    1.6007   -0.9303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9434    0.4407   -1.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5316   -5.0886   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -6.4866   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -5.8422   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -3.9459    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -0.3512    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.7521   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.0948   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -0.4664   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    1.6261    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.4497    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.5910    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -2.1206    3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.3762    7.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    1.3447    5.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -0.2165    6.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.2839    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.0717    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -1.0703    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -3.8769    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -2.9350    3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.7072    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.6128   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    3.5606    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    3.5779    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    6.0699   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    6.0073   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    3.0782   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    4.3951   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    2.7372   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    3.4768   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.7448   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.3182   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.5755   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.4773   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 30 31  1  0  0  0  0
 31 35  2  0  0  0  0
  9 11  1  0  0  0  0
  7 14  1  0  0  0  0
 14 13  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 32 31  1  0  0  0  0
 36 30  1  0  0  0  0
 36 37  1  6  0  0  0
 25 26  2  0  0  0  0
  9 10  1  6  0  0  0
 26 27  1  0  0  0  0
 14 15  1  1  0  0  0
 27 29  1  0  0  0  0
  7  8  1  6  0  0  0
 29 30  1  0  0  0  0
 14 16  1  0  0  0  0
  7  9  1  0  0  0  0
 24 21  1  0  0  0  0
 21 16  1  0  0  0  0
 11 39  1  0  0  0  0
 16 17  1  0  0  0  0
 12 25  1  0  0  0  0
 21 22  1  6  0  0  0
 36 38  1  0  0  0  0
 21 23  1  0  0  0  0
 38 39  1  0  0  0  0
  5  3  1  0  0  0  0
 36 25  1  0  0  0  0
 24 61  1  6  0  0  0
  9 24  1  0  0  0  0
  3  2  1  0  0  0  0
 24  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  2  0  0  0  0
 18 20  2  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 26 62  1  0  0  0  0
 30 63  1  1  0  0  0
  5 43  1  1  0  0  0
 35 66  1  0  0  0  0
 33 65  1  0  0  0  0
 32 64  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 15 50  1  0  0  0  0
  8 44  1  0  0  0  0
 16 51  1  1  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@]([H])(C(=O)OC([H])([H])[H])[C@]3([H])[C@]1(C1=C(C4=C([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O10/c1-14(30)37-24-25(2,3)21-20(23(32)35-6)39-29(34)27(21,5)17-7-9-26(4)18(16(17)12-28(24,29)33)11-19(31)38-22(26)15-8-10-36-13-15/h8,10-11,13,20-22,24,33-34H,7,9,12H2,1-6H3/t20-,21-,22-,24-,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
KDBIQGBOLHACJH-VSFSUKSBSA-N

> <FORMULA>
C29H34O10

> <MOLECULAR_WEIGHT>
542.581

> <EXACT_MASS>
542.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.507860274204496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadeca-1(11),12-diene-5-carboxylate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.177788765666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.713290606484222

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.493299892891478

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877198051527249

> <JCHEM_POLAR_SURFACE_AREA>
141.73000000000002

> <JCHEM_REFRACTIVITY>
134.0304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadeca-1(11),12-diene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
    2.8137   -5.5733   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -4.6777   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -4.2327   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -4.5816   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -3.2680    0.6898 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4326   -2.4852    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.0941    0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2470   -0.4653    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -1.0567   -0.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3012   -1.3669   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.2917   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    1.2893    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.0445    1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.4285    2.1395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9959   -0.3837    2.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -1.2748    2.8938 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0294   -0.5391    3.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.3915    5.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.3274    6.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -0.7706    5.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7262   -0.9895    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -3.1764    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.2402    0.5498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1905    2.6285    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    3.6363    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    4.9892    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    5.9172    1.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    5.1466    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.9727   -0.0747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1913    4.3815   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    5.4112   -2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    5.4180   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    4.4711   -2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592    3.8571   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.8979   -0.5619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3140    3.4051   -1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    1.6007   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    0.4407   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -5.0886   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -6.4866   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -5.8422   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -3.9459    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -0.3512    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.7521   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.0948   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -0.4664   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    1.6261    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.4497    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.5910    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -2.1206    3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.3762    7.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    1.3447    5.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -0.2165    6.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.2839    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.0717    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -1.0703    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -3.8769    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -2.9350    3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.7072    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.6128   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    3.5606    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    3.5779    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    6.0699   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    6.0073   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    3.0782   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    4.3951   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    2.7372   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    3.4768   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.7448   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.3182   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.5755   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.4773   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 30 31  1  0
 31 35  2  0
  9 11  1  0
  7 14  1  0
 14 13  1  0
 35 34  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 36 30  1  0
 36 37  1  6
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  9 10  1  6
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  7  8  1  6
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  7  9  1  0
 24 21  1  0
 21 16  1  0
 11 39  1  0
 16 17  1  0
 12 25  1  0
 21 22  1  6
 36 38  1  0
 21 23  1  0
 38 39  1  0
  5  3  1  0
 36 25  1  0
 24 61  1  6
  9 24  1  0
  3  2  1  0
 24  5  1  0
  3  4  2  0
  5  6  1  0
  2  1  1  0
  6  7  1  0
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 18 19  1  0
 27 28  2  0
 18 20  2  0
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  1 40  1  0
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 19 52  1  0
 19 53  1  0
 19 54  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       2.814  -5.573  -1.767  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.639  -4.678  -0.670  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.363  -4.233  -0.506  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.406  -4.582  -1.187  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.268  -3.268   0.690  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.433  -2.485   0.970  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.117  -1.094   0.782  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.247  -0.465   0.200  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.873  -1.057  -0.128  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.301  -1.367  -1.591  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.130   0.292  -0.141  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.423   1.289   0.728  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.382   1.044   1.879  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.762  -0.429   2.139  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.996  -0.384   2.909  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.669  -1.275   2.894  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.029  -0.539   3.970  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.721  -0.392   5.129  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.109   0.327   6.146  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.871  -0.771   5.303  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.463  -1.888   1.986  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.726  -0.990   1.904  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.004  -3.176   2.682  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.114  -2.240   0.550  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.191   2.628   0.608  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.068   3.636   1.463  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.496   4.989   1.314  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.064   5.917   1.985  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.479   5.147   0.403  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.167   3.973  -0.075  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.191   4.381  -1.099  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.086   5.411  -2.080  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.272   5.418  -2.774  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.111   4.471  -2.284  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.459   3.857  -1.265  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.146   2.898  -0.562  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.314   3.405  -1.765  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.893   1.601  -0.930  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.943   0.441  -1.200  0.00  0.00           C+0
HETATM   40  H   UNK     0       2.532  -5.089  -2.707  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.231  -6.487  -1.611  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.872  -5.842  -1.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.147  -3.946   1.535  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.857  -0.351   0.956  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.461  -1.752  -2.179  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.114  -2.095  -1.660  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.678  -0.466  -2.093  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.295   1.626   1.689  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.971   1.450   2.811  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.800  -0.591   3.848  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.197  -2.121   3.357  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.439   0.376   7.091  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.313   1.345   5.803  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.041  -0.217   6.315  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.364  -1.284   1.064  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.507   0.072   1.820  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.341  -1.070   2.809  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.217  -3.877   2.973  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.534  -2.935   3.611  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.704  -3.707   2.026  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.700  -2.613  -0.082  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.760   3.561   2.293  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.728   3.578   0.787  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.245   6.070  -2.253  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.659   6.007  -3.594  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.018   3.078  -0.764  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.116   4.395  -1.576  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.523   2.737  -1.996  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.926   3.477  -2.670  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.519   1.745  -1.819  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.575   1.318  -0.116  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.477   0.576  -2.182  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.541  -0.477  -1.255  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3   24    6   43                                             
CONECT    6    5    7                                                       
CONECT    7   14    8    9    6                                             
CONECT    8    7   44                                                       
CONECT    9   11   10    7   24                                             
CONECT   10    9   45   46   47                                             
CONECT   11   12    9   39                                                  
CONECT   12   11   25   13                                                  
CONECT   13   14   12   48   49                                             
CONECT   14    7   13   15   16                                             
CONECT   15   14   50                                                       
CONECT   16   14   21   17   51                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   52   53   54                                             
CONECT   20   18                                                            
CONECT   21   24   16   22   23                                             
CONECT   22   21   55   56   57                                             
CONECT   23   21   58   59   60                                             
CONECT   24   21   61    9    5                                             
CONECT   25   26   12   36                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   31   36   29   63                                             
CONECT   31   30   35   32                                                  
CONECT   32   33   31   64                                                  
CONECT   33   34   32   65                                                  
CONECT   34   35   33                                                       
CONECT   35   31   34   66                                                  
CONECT   36   30   37   38   25                                             
CONECT   37   36   67   68   69                                             
CONECT   38   36   39   70   71                                             
CONECT   39   11   38   72   73                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   35                                                            
CONECT   67   37                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
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    2.4326   -2.4852    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.0941    0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2470   -0.4653    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -1.0567   -0.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3012   -1.3669   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.2917   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    1.2893    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.0445    1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -0.4285    2.1395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9959   -0.3837    2.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7213   -0.3915    5.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0860    5.4112   -2.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8932    1.6007   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5316   -5.0886   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -6.4866   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -5.8422   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -3.9459    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -0.3512    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -1.7521   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.0948   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -0.4664   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    1.6261    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.4497    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.5910    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4390    0.3762    7.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3412   -1.0703    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -3.8769    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -2.9350    3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.7072    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -2.6128   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    3.5606    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    3.5779    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    6.0699   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    6.0073   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    3.0782   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    4.3951   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    2.7372   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    3.4768   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.7448   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.3182   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.5755   -2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -0.4773   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 30 31  1  0
 31 35  2  0
  9 11  1  0
  7 14  1  0
 14 13  1  0
 35 34  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 36 30  1  0
 36 37  1  6
 25 26  2  0
  9 10  1  6
 26 27  1  0
 14 15  1  1
 27 29  1  0
  7  8  1  6
 29 30  1  0
 14 16  1  0
  7  9  1  0
 24 21  1  0
 21 16  1  0
 11 39  1  0
 16 17  1  0
 12 25  1  0
 21 22  1  6
 36 38  1  0
 21 23  1  0
 38 39  1  0
  5  3  1  0
 36 25  1  0
 24 61  1  6
  9 24  1  0
  3  2  1  0
 24  5  1  0
  3  4  2  0
  5  6  1  0
  2  1  1  0
  6  7  1  0
 17 18  1  0
 13 12  1  0
 18 19  1  0
 27 28  2  0
 18 20  2  0
 13 48  1  0
 13 49  1  0
 38 70  1  0
 38 71  1  0
 39 72  1  0
 39 73  1  0
 26 62  1  0
 30 63  1  1
  5 43  1  1
 35 66  1  0
 33 65  1  0
 32 64  1  0
 37 67  1  0
 37 68  1  0
 37 69  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 15 50  1  0
  8 44  1  0
 16 51  1  1
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₀

Average Mass

542.5810 Da

Monoisotopic Mass

542.21520 Da

IUPAC Name

methyl (2S,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadeca-1(11),12-diene-5-carboxylate

Traditional Name

methyl (2S,3S,5S,6S,8S,9R,16R,17R)-8-(acetyloxy)-16-(furan-3-yl)-3,9-dihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.0^{2,6}.0^{3,9}.0^{12,17}]nonadeca-1(11),12-diene-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12O[C@]([H])(C(=O)OC([H])([H])[H])[C@]3([H])[C@]1(C1=C(C4=C([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H34O10/c1-14(30)37-24-25(2,3)21-20(23(32)35-6)39-29(34)27(21,5)17-7-9-26(4)18(16(17)12-28(24,29)33)11-19(31)38-22(26)15-8-10-36-13-15/h8,10-11,13,20-22,24,33-34H,7,9,12H2,1-6H3/t20-,21-,22-,24-,26+,27+,28+,29-/m0/s1

InChI Key

KDBIQGBOLHACJH-VSFSUKSBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Khaya senegalensis	JEOL database	Yuan, T., et al, Org. Lett. 11, 617 (2009)

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	2.9	ALOGPS
logP	2.18	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.03 m³·mol⁻¹	ChemAxon
Polarizability	55.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

102282543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yuan, T., et al. (2009). Yuan, T., et al, Org. Lett. 11, 617 (2009). Org. Lett..

Showing NP-Card for khayalenoid A (NP0038478)

MOL for NP0038478 (khayalenoid A)

3D MOL for NP0038478 (khayalenoid A)

3D SDF for NP0038478 (khayalenoid A)

3D-SDF for NP0038478 (khayalenoid A)

PDB for NP0038478 (khayalenoid A)

3D PDB for NP0038478 (khayalenoid A)

SMILES for NP0038478 (khayalenoid A)

INCHI for NP0038478 (khayalenoid A)

Structure for NP0038478 (khayalenoid A)

3D Structure for NP0038478 (khayalenoid A)