NP-MRD: Showing NP-Card for tubocapsanolide D (NP0032906)

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Record Information

Version

2.0

Created at

2021-06-19 23:35:54 UTC

Updated at

2021-06-30 00:02:22 UTC

NP-MRD ID

NP0032906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tubocapsanolide D

Provided By

JEOL Database JEOL Logo

Description

Tubocapsanolide D belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. tubocapsanolide D is found in Tubocapsicum anomalum. tubocapsanolide D was first documented in 2007 (Hsieh, P. -W., et al.). Based on a literature review very few articles have been published on Tubocapsanolide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101353D          

 75 79  0  0  0  0            999 V2000
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    5.8366   -1.6337    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4552   -1.3529    2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.3213    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 28 30  1  0
  3  4  1  0
 20 18  1  0
  5  6  2  0
 18 17  1  0
 26 27  2  0
 17 16  1  0
 22 23  1  0
 20 21  1  1
 30 16  1  0
 28 29  1  1
 14 13  1  0
 16 53  1  1
 13 11  1  0
  8 42  1  6
 25 26  1  0
  9 10  1  0
 30 31  1  0
 30 66  1  6
 16 15  1  0
 18 19  1  0
 33 32  1  0
 33 34  1  1
 32 31  1  0
 24 22  1  0
 15 52  1  6
 11 12  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 25 62  1  0
 24 61  1  0
 22 59  1  6
 18 56  1  1
 17 54  1  0
 17 55  1  0
 32 69  1  0
 32 70  1  0
 31 67  1  0
 31 68  1  0
  9 43  1  1
 35 74  1  0
 35 75  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 23 60  1  0
 21 58  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 19 57  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 12 47  1  0
M  END


  Mrv1652306202101353D          

 75 79  0  0  0  0            999 V2000
    6.4753   -1.6979   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.6337    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -2.2112    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -3.0741    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -1.9671    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -2.2787    3.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -1.3529    2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.3213    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4007   -0.4747    1.7230 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7786    0.9700    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.5661    0.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8291   -0.0126   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -2.0519    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5148   -2.0922   -0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9368   -0.6316   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -0.3166   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2025   -1.0745   -1.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6803   -0.6942   -1.3289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2669   -1.3661   -2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125    0.8398   -1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3406    1.0396   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    1.3418   -2.8692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4974    0.8727   -3.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    2.8280   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    3.6505   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    3.1309   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    3.9590    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.6133   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8187    1.3298    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    1.2223   -0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7695    1.9977    0.7058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2892    1.5720    0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1130    0.0530    0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5934   -0.3328    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -0.8302    0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8705   -2.3159   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -2.1016   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.6917   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -3.9670    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711   -2.5210    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -3.4367    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -2.3596    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.9085    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.9965    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.5575    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.4817    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.9403   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.4528   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.6959    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.6478    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -2.5963   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2583   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6521    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -2.1564   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.9107   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -1.0795   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274   -2.3112   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288    0.9123   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    0.9718   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -0.1044   -3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    3.2485   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    4.7290   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    1.6665    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.2680    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    1.8657    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.5097   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.8852    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    3.0699    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.8861   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    2.1394    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.2230    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.3979    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.1114    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.9477   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.2252    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 22 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 28 26  1  0  0  0  0
 28 20  1  0  0  0  0
 11 33  1  0  0  0  0
 15 14  1  0  0  0  0
 25 24  2  0  0  0  0
  8 35  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 35  1  0  0  0  0
 33 15  1  0  0  0  0
  2  1  1  0  0  0  0
 28 30  1  0  0  0  0
  3  4  1  0  0  0  0
 20 18  1  0  0  0  0
  5  6  2  0  0  0  0
 18 17  1  0  0  0  0
 26 27  2  0  0  0  0
 17 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  1  0  0  0
 30 16  1  0  0  0  0
 28 29  1  1  0  0  0
 14 13  1  0  0  0  0
 16 53  1  1  0  0  0
 13 11  1  0  0  0  0
  8 42  1  6  0  0  0
 25 26  1  0  0  0  0
  9 10  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  6  0  0  0
 16 15  1  0  0  0  0
 18 19  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 32 31  1  0  0  0  0
 24 22  1  0  0  0  0
 15 52  1  6  0  0  0
 11 12  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 25 62  1  0  0  0  0
 24 61  1  0  0  0  0
 22 59  1  6  0  0  0
 18 56  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
  9 43  1  1  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 23 60  1  0  0  0  0
 21 58  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 19 57  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 12 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032906

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-14-12-20(35-24(32)15(14)2)16(3)27(33)11-9-18-17-13-23(31)28(34)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30-31,33-34H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23+,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
RGWWJKQOLUSAOK-LZXUJXKGSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.621

> <EXACT_MASS>
488.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.818446415837435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-3,4-dimethyl-6-[(1R)-1-[(1S,2R,6S,7S,8S,10S,11S,14S,15S)-6,7,8,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.5832986606666655

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.81476982390613

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.309757784500334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1882863130522034

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
130.35939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-3,4-dimethyl-6-[(1R)-1-[(1S,2R,6S,7S,8S,10S,11S,14S,15S)-6,7,8,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    6.4753   -1.6979   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.6337    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -2.2112    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -3.0741    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -1.9671    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -2.2787    3.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -1.3529    2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.3213    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4007   -0.4747    1.7230 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7786    0.9700    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.5661    0.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8291   -0.0126   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -2.0519    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -2.0922   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -0.6316   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -0.3166   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2025   -1.0745   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -0.6942   -1.3289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2669   -1.3661   -2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125    0.8398   -1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3406    1.0396   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    1.3418   -2.8692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4974    0.8727   -3.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    2.8280   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    3.6505   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    3.1309   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    3.9590    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.6133   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8187    1.3298    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    1.2223   -0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7695    1.9977    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.5720    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    0.0530    0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5934   -0.3328    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -0.8302    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705   -2.3159   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -2.1016   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.6917   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -3.9670    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711   -2.5210    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -3.4367    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -2.3596    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.9085    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.9965    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.5575    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.4817    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.9403   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.4528   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.6959    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.6478    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -2.5963   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2583   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6521    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -2.1564   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.9107   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -1.0795   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274   -2.3112   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288    0.9123   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    0.9718   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -0.1044   -3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    3.2485   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    4.7290   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    1.6665    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.2680    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    1.8657    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.5097   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.8852    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    3.0699    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.8861   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    2.1394    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.2230    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.3979    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.1114    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.9477   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.2252    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
 22 20  1  0
  9  8  1  0
  8  7  1  0
 28 26  1  0
 28 20  1  0
 11 33  1  0
 15 14  1  0
 25 24  2  0
  8 35  1  0
  7  5  1  0
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  2 35  1  0
 33 15  1  0
  2  1  1  0
 28 30  1  0
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 20 18  1  0
  5  6  2  0
 18 17  1  0
 26 27  2  0
 17 16  1  0
 22 23  1  0
 20 21  1  1
 30 16  1  0
 28 29  1  1
 14 13  1  0
 16 53  1  1
 13 11  1  0
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  9 10  1  0
 30 31  1  0
 30 66  1  6
 16 15  1  0
 18 19  1  0
 33 32  1  0
 33 34  1  1
 32 31  1  0
 24 22  1  0
 15 52  1  6
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 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
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 22 59  1  6
 18 56  1  1
 17 54  1  0
 17 55  1  0
 32 69  1  0
 32 70  1  0
 31 67  1  0
 31 68  1  0
  9 43  1  1
 35 74  1  0
 35 75  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 23 60  1  0
 21 58  1  0
 29 63  1  0
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 19 57  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 12 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       6.475  -1.698  -1.129  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.837  -1.634   0.231  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.322  -2.211   1.350  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.548  -3.074   1.437  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.663  -1.967   2.667  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.203  -2.279   3.722  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.455  -1.353   2.651  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.681  -1.321   1.429  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.401  -0.475   1.723  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.779   0.970   2.091  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.308  -0.566   0.611  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.829  -0.013  -0.605  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.957  -2.052   0.289  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.515  -2.092  -0.153  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.937  -0.632  -0.227  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.440  -0.317  -0.178  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.203  -1.075  -1.271  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.680  -0.694  -1.329  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.267  -1.366  -2.458  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.912   0.840  -1.439  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.341   1.040  -1.278  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.529   1.342  -2.869  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.497   0.873  -3.813  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.518   2.828  -2.982  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.437   3.651  -1.932  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.302   3.131  -0.550  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.231   3.959   0.359  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.162   1.613  -0.305  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.819   1.330   1.071  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.640   1.222  -0.317  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.770   1.998   0.706  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.289   1.572   0.692  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.113   0.053   0.899  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.593  -0.333   2.323  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.560  -0.830   0.282  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.870  -2.316  -1.801  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.490  -2.102  -1.116  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.545  -0.692  -1.557  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.347  -3.967   2.039  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.371  -2.521   1.901  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.887  -3.437   0.463  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.380  -2.360   1.242  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.981  -0.909   2.641  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.605   0.997   2.809  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.081   1.558   1.220  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.944   1.482   2.575  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.972   0.940  -0.478  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.597  -2.453  -0.506  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.068  -2.696   1.169  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.115  -2.648   0.576  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.623  -2.596  -1.119  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.578  -0.258  -1.200  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.842  -0.652   0.784  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.129  -2.156  -1.102  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.733  -0.911  -2.249  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.202  -1.079  -0.445  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.327  -2.311  -2.221  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.729   0.912  -2.169  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.549   0.972  -3.188  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.516  -0.104  -3.701  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.592   3.248  -3.982  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.454   4.729  -2.041  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.862   1.667   1.090  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.812   0.268   1.330  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.319   1.866   1.884  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.239   1.510  -1.300  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.164   1.885   1.719  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.802   3.070   0.482  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.134   1.886  -0.270  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.239   2.139   1.462  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.036   0.223   3.084  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.461  -1.398   2.537  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.650  -0.111   2.493  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.029  -0.948  -0.667  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.830   0.225   0.396  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   35    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   39   40   41                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   35   42                                             
CONECT    9   11    8   10   43                                             
CONECT   10    9   44   45   46                                             
CONECT   11    9   33   13   12                                             
CONECT   12   11   47                                                       
CONECT   13   14   11   48   49                                             
CONECT   14   15   13   50   51                                             
CONECT   15   14   33   16   52                                             
CONECT   16   17   30   53   15                                             
CONECT   17   18   16   54   55                                             
CONECT   18   20   17   19   56                                             
CONECT   19   18   57                                                       
CONECT   20   22   28   18   21                                             
CONECT   21   20   58                                                       
CONECT   22   20   23   24   59                                             
CONECT   23   22   60                                                       
CONECT   24   25   22   61                                                  
CONECT   25   24   26   62                                                  
CONECT   26   28   27   25                                                  
CONECT   27   26                                                            
CONECT   28   26   20   30   29                                             
CONECT   29   28   63   64   65                                             
CONECT   30   28   16   31   66                                             
CONECT   31   30   32   67   68                                             
CONECT   32   33   31   69   70                                             
CONECT   33   11   15   32   34                                             
CONECT   34   33   71   72   73                                             
CONECT   35    8    2   74   75                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    6.4753   -1.6979   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -1.6337    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -2.2112    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -3.0741    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -1.9671    2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -2.2787    3.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -1.3529    2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.3213    1.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4007   -0.4747    1.7230 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7786    0.9700    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.5661    0.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8291   -0.0126   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -2.0519    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -2.0922   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -0.6316   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -0.3166   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2025   -1.0745   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -0.6942   -1.3289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2669   -1.3661   -2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125    0.8398   -1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3406    1.0396   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286    1.3418   -2.8692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4974    0.8727   -3.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    2.8280   -2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    3.6505   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    3.1309   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    3.9590    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.6133   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8187    1.3298    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    1.2223   -0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7695    1.9977    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.5720    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    0.0530    0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5934   -0.3328    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -0.8302    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705   -2.3159   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -2.1016   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -0.6917   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -3.9670    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711   -2.5210    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -3.4367    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -2.3596    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.9085    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.9965    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.5575    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.4817    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.9403   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.4528   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.6959    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.6478    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -2.5963   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2583   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.6521    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -2.1564   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -0.9107   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -1.0795   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5493    0.9718   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -0.1044   -3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    3.2485   -3.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    4.7290   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    1.6665    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122    0.2680    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    1.8657    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.5097   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.8852    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    3.0699    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.8861   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    2.1394    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.2230    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.3979    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.1114    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -0.9477   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.2252    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 20  1  0
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 12 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₇

Average Mass

488.6210 Da

Monoisotopic Mass

488.27740 Da

IUPAC Name

(6R)-3,4-dimethyl-6-[(1R)-1-[(1S,2R,6S,7S,8S,10S,11S,14S,15S)-6,7,8,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-5,6-dihydro-2H-pyran-2-one

Traditional Name

(6R)-3,4-dimethyl-6-[(1R)-1-[(1S,2R,6S,7S,8S,10S,11S,14S,15S)-6,7,8,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H40O7/c1-14-12-20(35-24(32)15(14)2)16(3)27(33)11-9-18-17-13-23(31)28(34)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30-31,33-34H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23+,25+,26+,27+,28-/m1/s1

InChI Key

RGWWJKQOLUSAOK-LZXUJXKGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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 withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
4-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
17-hydroxysteroid
Dihydropyranone
Cyclohexenone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Lactone
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Oxacycle
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	1.98	ALOGPS
logP	2.58	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	130.36 m³·mol⁻¹	ChemAxon
Polarizability	53.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

17613209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16680446

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 tubocapsanolide D (NP0032906)

MOL for NP0032906 (tubocapsanolide D)

3D MOL for NP0032906 (tubocapsanolide D)

3D SDF for NP0032906 (tubocapsanolide D)

3D-SDF for NP0032906 (tubocapsanolide D)

PDB for NP0032906 (tubocapsanolide D)

3D PDB for NP0032906 (tubocapsanolide D)

SMILES for NP0032906 (tubocapsanolide D)

INCHI for NP0032906 (tubocapsanolide D)

Structure for NP0032906 (tubocapsanolide D)

3D Structure for NP0032906 (tubocapsanolide D)