NP-MRD: Showing NP-Card for tubocapsenolide A (NP0032900)

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Record Information

Version

2.0

Created at

2021-06-19 23:35:40 UTC

Updated at

2021-06-30 00:02:22 UTC

NP-MRD ID

NP0032900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tubocapsenolide A

Provided By

JEOL Database JEOL Logo

Description

TUBOCAPSENOLIDE A belongs to the class of organic compounds known as 5,6-epoxysteroids. These are steroid derivatives sharing two carbon atoms at the 5- and 6- positions with an epoxide ring. tubocapsenolide A is found in Tubocapsicum anomalum. tubocapsenolide A was first documented in 2007 (Hsieh, P. -W., et al.). Based on a literature review very few articles have been published on TUBOCAPSENOLIDE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202101353D          

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M  END

     RDKit          3D

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M  END

  Mrv1652306202101353D          

 70 75  0  0  0  0            999 V2000
    1.2966   -5.5102   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -4.4894   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -3.4686   -1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -3.1181   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -2.6044   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.7834   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -2.8165   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.3557    0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9662   -3.4859    2.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1220   -4.0867    3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -2.1518    2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2657   -2.2359    4.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.8973    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -0.0410    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.4991    0.9608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9719   -1.8030    1.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3413   -2.8380    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.2671    1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7108    1.4832   -0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0508    2.7592   -0.7285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3644    3.8597    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.4021    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9305    4.4375   -0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5518    5.7374   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    4.2946   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    3.4160    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    2.5211    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    1.6387    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    2.7596    1.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1410    3.7364    2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.3488    1.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2179    0.8550    3.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6419   -0.6160    3.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4913   -4.6828    0.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6648   -5.4862   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -6.5188   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -5.3582   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -3.3982   -3.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -2.0405   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -3.6052   -3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -2.6495    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -4.2327    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -5.0586    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -3.4328    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -4.2864    4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -2.3217    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -3.0976    4.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.3380    4.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348    0.2445    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.6552   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.6283    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.8599    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    2.0611    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.6557   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.5028   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    2.9212   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    4.4184   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    5.7311   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    4.9541   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    3.3241    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    3.8628    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    4.7294    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    3.3986    3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.6203    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.9565    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    1.4630    3.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -0.8525    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2484    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -5.4401    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -5.0552    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 25 23  1  0  0  0  0
 11  9  1  0  0  0  0
 23 22  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 29 27  1  0  0  0  0
 29 22  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 26 25  2  0  0  0  0
  8 34  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 34  1  0  0  0  0
 13 14  2  0  0  0  0
  2  1  1  0  0  0  0
 29 31  1  0  0  0  0
  3  4  1  0  0  0  0
 22 20  1  0  0  0  0
  5  6  2  0  0  0  0
 20 19  1  0  0  0  0
 27 28  2  0  0  0  0
 19 18  1  0  0  0  0
 23 24  1  0  0  0  0
 22 21  1  1  0  0  0
 31 18  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  1  0  0  0
 15 16  1  0  0  0  0
 18 53  1  1  0  0  0
 16 11  1  0  0  0  0
 11 12  1  1  0  0  0
 26 27  1  0  0  0  0
  8 41  1  1  0  0  0
 31 32  1  0  0  0  0
  9 10  1  0  0  0  0
 18 14  1  0  0  0  0
 16 17  1  0  0  0  0
 13 33  1  0  0  0  0
 31 64  1  6  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  1  0  0  0
 26 60  1  0  0  0  0
 25 59  1  0  0  0  0
 23 57  1  6  0  0  0
 20 56  1  6  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
  9 42  1  6  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 24 58  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 17 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2([H])C([H])([H])[C@@]2([H])O[C@]22[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]32C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1

> <INCHI_KEY>
ZZCMFFGGLCGPHY-RODDKVAYSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.59866510017328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,12(16)-dien-3-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.1826968979999997

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.595243631480749

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.41187049807095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98973425612379

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
127.51889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,12(16)-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
    1.2966   -5.5102   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -4.4894   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -3.4686   -1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -3.1181   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -2.6044   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.7834   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -2.8165   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.3557    0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9662   -3.4859    2.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1220   -4.0867    3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -2.1518    2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2657   -2.2359    4.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.8973    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -0.0410    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.4991    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -1.8030    1.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3413   -2.8380    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.2671    1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7108    1.4832   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    2.7592   -0.7285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3644    3.8597    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.4021    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9305    4.4375   -0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5518    5.7374   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    4.2946   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    3.4160    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    2.5211    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    1.6387    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    2.7596    1.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1410    3.7364    2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.3488    1.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2179    0.8550    3.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -0.6160    3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -4.6828    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -5.4862   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -6.5188   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -5.3582   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -3.3982   -3.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -2.0405   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -3.6052   -3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -2.6495    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -4.2327    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -5.0586    3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -3.4328    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -4.2864    4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -2.3217    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -3.0976    4.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.3380    4.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348    0.2445    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.6552   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.6283    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.8599    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    2.0611    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.6557   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.5028   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    2.9212   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    4.4184   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    5.7311   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    4.9541   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    3.3241    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    3.8628    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    4.7294    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    3.3986    3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.6203    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.9565    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    1.4630    3.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -0.8525    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2484    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -5.4401    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -5.0552    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 25 23  1  0
 11  9  1  0
 23 22  1  0
  9  8  1  0
  8  7  1  0
 29 27  1  0
 29 22  1  0
 11 13  1  0
 14 15  1  0
 26 25  2  0
  8 34  1  0
  7  5  1  0
  5  3  1  0
  3  2  2  0
  2 34  1  0
 13 14  2  0
  2  1  1  0
 29 31  1  0
  3  4  1  0
 22 20  1  0
  5  6  2  0
 20 19  1  0
 27 28  2  0
 19 18  1  0
 23 24  1  0
 22 21  1  1
 31 18  1  0
 20 21  1  0
 29 30  1  1
 15 16  1  0
 18 53  1  1
 16 11  1  0
 11 12  1  1
 26 27  1  0
  8 41  1  1
 31 32  1  0
  9 10  1  0
 18 14  1  0
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 13 33  1  0
 31 64  1  6
 15 49  1  0
 15 50  1  0
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 23 57  1  6
 20 56  1  6
 19 54  1  0
 19 55  1  0
 33 67  1  0
 33 68  1  0
 32 65  1  0
 32 66  1  0
  9 42  1  6
 34 69  1  0
 34 70  1  0
  1 35  1  0
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  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 24 58  1  0
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 30 62  1  0
 30 63  1  0
 12 46  1  0
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 12 48  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 17 52  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       1.297  -5.510  -1.171  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.228  -4.489  -0.892  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.108  -3.469  -1.709  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.560  -3.118  -3.007  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.278  -2.604  -1.379  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.724  -1.783  -2.171  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.878  -2.817  -0.180  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.090  -3.356   0.897  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.966  -3.486   2.190  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.122  -4.087   3.333  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.724  -2.152   2.615  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.266  -2.236   4.063  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.876  -0.897   2.468  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.359  -0.041   1.556  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.651  -0.499   0.961  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.972  -1.803   1.710  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.341  -2.838   0.804  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.707   1.267   1.175  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.711   1.483  -0.343  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.051   2.759  -0.729  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.364   3.860   0.119  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.017   3.402   0.137  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.931   4.438  -0.485  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.552   5.737  -0.046  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.375   4.295  -0.174  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.869   3.416   0.702  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.980   2.521   1.478  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.528   1.639   2.140  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.444   2.760   1.473  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.141   3.736   2.629  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.241   1.349   1.696  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.218   0.855   3.165  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.642  -0.616   3.268  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.491  -4.683   0.421  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.665  -5.486  -2.199  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.902  -6.519  -1.004  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.147  -5.358  -0.499  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.078  -3.398  -3.852  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.752  -2.041  -3.061  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.529  -3.605  -3.137  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.273  -2.650   1.094  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.745  -4.233   1.983  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.704  -5.059   3.057  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.293  -3.433   3.615  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.726  -4.286   4.223  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.470  -2.322   4.809  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.933  -3.098   4.177  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.837  -1.338   4.332  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.435   0.245   1.142  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.571  -0.655  -0.119  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.863  -1.628   2.325  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.652  -2.860   0.112  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.297   2.061   1.653  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.198   0.656  -0.848  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.739   1.503  -0.724  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.049   2.921  -1.799  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.815   4.418  -1.575  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.424   5.731  -0.016  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.056   4.954  -0.706  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.932   3.324   0.891  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.937   3.863   2.773  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.562   4.729   2.437  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.576   3.399   3.575  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.342   0.620   1.108  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.772   0.957   3.618  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.902   1.463   3.772  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.801  -0.853   4.324  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.178  -1.248   2.910  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.272  -5.440   0.285  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.225  -5.055   1.160  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   34    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   38   39   40                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   34   41                                             
CONECT    9   11    8   10   42                                             
CONECT   10    9   43   44   45                                             
CONECT   11    9   13   16   12                                             
CONECT   12   11   46   47   48                                             
CONECT   13   11   14   33                                                  
CONECT   14   15   13   18                                                  
CONECT   15   14   16   49   50                                             
CONECT   16   15   11   17   51                                             
CONECT   17   16   52                                                       
CONECT   18   19   31   53   14                                             
CONECT   19   20   18   54   55                                             
CONECT   20   22   19   21   56                                             
CONECT   21   22   20                                                       
CONECT   22   23   29   20   21                                             
CONECT   23   25   22   24   57                                             
CONECT   24   23   58                                                       
CONECT   25   23   26   59                                                  
CONECT   26   25   27   60                                                  
CONECT   27   29   28   26                                                  
CONECT   28   27                                                            
CONECT   29   27   22   31   30                                             
CONECT   30   29   61   62   63                                             
CONECT   31   29   18   32   64                                             
CONECT   32   33   31   65   66                                             
CONECT   33   32   13   67   68                                             
CONECT   34    8    2   69   70                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

RDKit          3D

70 75  0  0  0  0  0  0  0  0999 V2000
    1.2966   -5.5102   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -4.4894   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -3.4686   -1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -3.1181   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7238   -1.7834   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -2.8165   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.3557    0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9662   -3.4859    2.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1220   -4.0867    3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -2.1518    2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2657   -2.2359    4.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.8973    2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -0.0410    1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.4991    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -1.8030    1.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3413   -2.8380    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.2671    1.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7108    1.4832   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    2.7592   -0.7285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3644    3.8597    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.4021    0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9305    4.4375   -0.4854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5518    5.7374   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    4.2946   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    3.4160    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    2.5211    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    1.6387    2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    2.7596    1.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1410    3.7364    2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.3488    1.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2179    0.8550    3.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -0.6160    3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -4.6828    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -5.4862   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -6.5188   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7518   -2.0405   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -3.6052   -3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -2.6495    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2930   -3.4328    3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -4.2864    4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -2.3217    4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -3.0976    4.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -1.3380    4.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8145    4.4184   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    5.7311   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    4.9541   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    3.3241    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    3.8628    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    4.7294    2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    3.3986    3.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.6203    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    0.9565    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8006   -0.8525    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2484    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -5.4401    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247   -5.0552    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 25 23  1  0
 11  9  1  0
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  9  8  1  0
  8  7  1  0
 29 27  1  0
 29 22  1  0
 11 13  1  0
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 26 25  2  0
  8 34  1  0
  7  5  1  0
  5  3  1  0
  3  2  2  0
  2 34  1  0
 13 14  2  0
  2  1  1  0
 29 31  1  0
  3  4  1  0
 22 20  1  0
  5  6  2  0
 20 19  1  0
 27 28  2  0
 19 18  1  0
 23 24  1  0
 22 21  1  1
 31 18  1  0
 20 21  1  0
 29 30  1  1
 15 16  1  0
 18 53  1  1
 16 11  1  0
 11 12  1  1
 26 27  1  0
  8 41  1  1
 31 32  1  0
  9 10  1  0
 18 14  1  0
 16 17  1  0
 13 33  1  0
 31 64  1  6
 15 49  1  0
 15 50  1  0
 16 51  1  1
 26 60  1  0
 25 59  1  0
 23 57  1  6
 20 56  1  6
 19 54  1  0
 19 55  1  0
 33 67  1  0
 33 68  1  0
 32 65  1  0
 32 66  1  0
  9 42  1  6
 34 69  1  0
 34 70  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 24 58  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 17 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₆

Average Mass

468.5900 Da

Monoisotopic Mass

468.25119 Da

IUPAC Name

(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,12(16)-dien-3-one

Traditional Name

(1S,2R,6S,7R,9R,11R,14R,15S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,15-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadeca-4,12(16)-dien-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2([H])C([H])([H])[C@@]2([H])O[C@]22[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]32C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1

InChI Key

ZZCMFFGGLCGPHY-RODDKVAYSA-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
Tubocapsicum anomalum	JEOL database	Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,6-epoxysteroids. These are steroid derivatives sharing two carbon atoms at the 5- and 6- positions with an epoxide ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

5,6-epoxysteroids

Direct Parent

5,6-epoxysteroids

Alternative Parents

Substituents

5,6-epoxysteroid
Cyclohexenone
Dihydropyranone
Oxepane
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.55	ALOGPS
logP	3.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.52 m³·mol⁻¹	ChemAxon
Polarizability	50.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

17612676

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16679812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hsieh, P. -W., et al. (2007). Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007) . J. Nat. Prod..

Showing NP-Card for tubocapsenolide A (NP0032900)

MOL for NP0032900 (tubocapsenolide A)

3D MOL for NP0032900 (tubocapsenolide A)

3D SDF for NP0032900 (tubocapsenolide A)

3D-SDF for NP0032900 (tubocapsenolide A)

PDB for NP0032900 (tubocapsenolide A)

3D PDB for NP0032900 (tubocapsenolide A)

SMILES for NP0032900 (tubocapsenolide A)

INCHI for NP0032900 (tubocapsenolide A)

Structure for NP0032900 (tubocapsenolide A)

3D Structure for NP0032900 (tubocapsenolide A)