Np mrd loader

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Showing NP-Card for carinatin F (NP0043301)

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Record Information
Version1.0
Created at2021-06-21 00:44:55 UTC
Updated at2021-06-30 00:18:54 UTC
NP-MRD IDNP0043301
Secondary Accession NumbersNone
Natural Product Identification
Common Namecarinatin F
Provided ByJEOL DatabaseJEOL Logo
DescriptionRel-Carinatin F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. carinatin F is found in Gardenia carinata. It was first documented in 2013 (Kongkum, N., et al.). Based on a literature review a significant number of articles have been published on Rel-Carinatin F.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI

MOL for NP0043301 (carinatin F)


  Mrv1652306212102443D          

 77 81  0  0  0  0            999 V2000
    0.6365   -4.5085   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -4.0939   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -5.0293   -1.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8243   -4.3583   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.0052    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -4.7592    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -2.5529    0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6719   -1.6730   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1439   -1.5974   -0.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -1.1644    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4746   -0.1756   -0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3228    1.0531   -0.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7824    1.8937    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    3.8084   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

SDF for NP0043301 (carinatin F)


  Mrv1652306212102443D          

 77 81  0  0  0  0            999 V2000
    0.6365   -4.5085   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -4.0939   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -5.0293   -1.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8243   -4.3583   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.0052    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -4.7592    1.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -2.5529    0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6719   -1.6730   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1439   -1.5974   -0.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -1.1644    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4746   -0.1756   -0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3228    1.0531   -0.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5904    2.3945   -0.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8506    2.4223   -0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7824    1.8937    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    3.8084   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8494    4.8745   -0.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7256    5.2631    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    6.1479   -0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0204    7.1648    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    8.3409    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    6.7243    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    6.1561    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.7244    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    5.9368   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.4053   -2.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3184    1.9251   -2.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9108    1.5735   -2.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0581    5.9101   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    6.9323    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    4.6559    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8728    5.8907    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    6.2345   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    6.5311   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.8792   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    3.5357   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    4.0289   -3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.3179   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.7636   -3.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.7719   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1489    1.5357   -4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.2455   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.6391   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.6586   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.4296   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.9319   -3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -2.7896   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  2  3  0  0  0
 32 31  1  0  0  0  0
 23 24  1  0  0  0  0
 31 30  1  0  0  0  0
 17 18  1  0  0  0  0
 28 27  1  0  0  0  0
 20 21  2  0  0  0  0
 27 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 16  1  0  0  0  0
 16 51  1  6  0  0  0
 16 14  1  0  0  0  0
 28 29  1  6  0  0  0
 32 33  1  0  0  0  0
  9 10  1  1  0  0  0
 11 12  1  1  0  0  0
 11 10  1  0  0  0  0
 30 28  1  0  0  0  0
 30 72  1  1  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 33  1  0  0  0  0
 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 14 28  1  0  0  0  0
  5  6  2  0  0  0  0
 17 19  1  0  0  0  0
  2  1  2  3  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 52  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 33 77  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
NLURVCXOWHUMQW-ZWURIJHMSA-N

> <FORMULA>
C30H44O3

> <MOLECULAR_WEIGHT>
452.679

> <EXACT_MASS>
452.329045277

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.5489496375793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.283060706999999

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359753674038876

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
132.78929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0043301 (carinatin F)

71665314
  -OEChem-06212117263D

 77 81  0     1  0  0  0  0  0999 V2000
   -6.5613   -1.3782   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -1.7252    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    0.4345   -1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -0.1299   -0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4036   -0.3619   -0.6753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3467    1.2045    0.0605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5838    0.0365   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    1.0467    0.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9978    0.2644   -0.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9738   -1.3756   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.6808   -0.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5450   -1.1919   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    1.9092    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -1.7904   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.0631    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    0.4953    0.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8004    2.3644    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    1.9601    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    0.4032    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.8058   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353    0.7790   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.2138   -0.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4928   -2.3851    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600    0.0269   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.5034    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067   -1.8055    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -1.2353   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691    1.4938   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    0.2751   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544   -0.0885    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3792   -0.8569    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957   -1.4000   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5795   -1.2360    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5251    0.3412    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -1.7293   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.7325    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    2.9015    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    1.3533    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -2.4774   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -1.7964   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    2.5798   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    2.7034    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -0.1443    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    2.8973    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    3.0585    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    2.6437    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    2.0456    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.4953    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.1042    2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    0.1280    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.8553   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.7354   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    0.2459   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.8721   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -2.2305    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -3.4626    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0026    0.3928    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8130    0.1579   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.1388    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.5450    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -1.3786   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -1.9334    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -1.5535   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    2.0338   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605    1.5465   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    0.2725    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.7350   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409   -2.2843   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934   -0.6548   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   -0.8893    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -0.7885    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331   -2.3225    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 23  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  2  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 29  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71665314

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
27
36
35
22
24
33
32
20
9
28
3
30
26
31
13
14
11
21
18
25
6
23
15
5
7
37
17
16
34
19
4
12
8
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.09
11 0.23
14 0.09
2 -0.57
21 -0.28
23 0.06
24 0.42
25 0.06
26 0.66
28 -0.3
29 0.49
3 -0.57
30 -0.14
31 -0.28
32 0.14
33 0.14
35 0.1
36 0.1
4 -0.19
5 -0.19
6 0.09
69 0.15
7 -0.2
70 0.15
71 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
3 31 32 33 hydrophobe
5 8 9 16 17 18 rings
6 4 6 8 9 10 12 rings
7 4 5 6 7 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
044586A200000001

> <PUBCHEM_MMFF94_ENERGY>
134.6004

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17894348878597545470
11135926 11 18272086059064158215
11315181 36 18409450288679285192
12082328 90 17676485051494367590
12166972 35 18187367662359061660
12236239 1 17749387074456714301
13782708 43 18263924508784155234
13811026 1 18343863312634726414
14251764 18 10735872872866561132
14856354 85 17167863093431629139
15183329 4 18343579625670581030
15461852 350 17022907843711351062
18608769 82 18412826918910784319
20721686 56 18202284658517762239
21150785 3 15574712504566445586
21267235 1 18272653458614097864
21792934 111 17846773014679758488
21792961 116 18411978027557205286
23559900 14 18058999709258635376
23569943 247 16772961276695991990
23576562 1 13190920777578772186
3004659 81 18409726266809903088
335352 9 18273208703828804629
3383291 50 18343584062261931058
350125 39 18412828018691314117
4098825 35 17603580799380482622
4339292 15 18335134350025857527
44802255 64 17603854565365982463
5104073 3 17773887411066108562
5265222 85 18188214337308568534
5470011 282 18260552234698826030
57527295 17 18057303030759122173
5758199 1 13254795742322400636
58083652 198 17060048276766081360
58902169 19 17095528417946995462
59755656 215 18342457036571925583
6009941 240 18336264557298977693
6691757 9 14548737352453789599
999808 66 18412268349829201923

> <PUBCHEM_SHAPE_MULTIPOLES>
661.52
23.09
2.15
1.54
41.69
0.02
0.07
-10.52
0.64
-2.1
0.51
-0.93
-0.02
1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1400.372

> <PUBCHEM_SHAPE_VOLUME>
368.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
Download

PDB for NP0043301 (carinatin F)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.637  -4.508  -0.419  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.452  -4.094  -1.095  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.637  -5.029  -1.247  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.824  -4.358  -0.836  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.780  -4.005   0.475  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.486  -4.759   1.393  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.127  -2.553   0.642  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.672  -1.673  -0.528  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.144  -1.597  -0.751  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.257  -1.164   0.392  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.475  -0.176  -0.737  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.323   1.053  -0.382  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.590   2.394  -0.194  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.851   2.422  -0.718  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.782   1.894   0.416  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.383   3.808  -1.208  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.849   4.875  -0.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.726   5.263   0.798  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.353   6.148  -0.896  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.020   7.165   0.018  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.661   8.341   0.048  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.098   6.724   0.944  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.264   6.156   0.586  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.250   5.724   1.640  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.728   5.937  -0.826  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.520   3.405  -2.191  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.318   1.925  -2.556  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.911   1.573  -2.038  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.088   2.021  -3.151  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.715   0.071  -1.696  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.618  -0.834  -2.930  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.673  -2.287  -2.484  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.602  -2.699  -1.722  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.499  -3.873  -0.253  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.684  -5.501   0.023  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.524  -5.971  -0.696  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.754  -5.289  -2.305  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.672  -2.201   1.574  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.215  -2.486   0.753  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.152  -1.998  -1.460  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.093  -0.681  -0.348  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.722  -1.621   0.500  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.703  -0.954   1.359  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.085   1.177  -1.161  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.888   0.872   0.541  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.188   3.178  -0.678  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.614   2.642   0.873  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.506   0.896   0.763  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.833   1.854   0.114  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.731   2.534   1.302  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.592   4.294  -1.794  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.676   4.459   0.414  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.022   6.095   1.445  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.467   4.439   1.464  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.178   5.566   0.258  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.503   6.648  -1.381  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.058   5.910  -1.695  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.871   6.932   1.985  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.467   4.656   1.538  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.187   6.282   1.537  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.873   5.891   2.655  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.777   6.234  -0.931  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.168   6.531  -1.552  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.643   4.879  -1.093  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.513   3.536  -1.747  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.477   4.029  -3.091  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.090   1.318  -2.067  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.436   1.764  -3.633  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.125   1.772  -2.925  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.055   3.095  -3.354  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.149   1.536  -4.105  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.622  -0.246  -1.161  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.458  -0.639  -3.606  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.308  -0.659  -3.489  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.578  -2.430  -1.884  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.787  -2.932  -3.365  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.359  -2.790  -2.515  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2   33    3    1                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    5    3                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   38   39                                             
CONECT    8    7    9   40   41                                             
CONECT    9   11   10    8   33                                             
CONECT   10    9   11   42   43                                             
CONECT   11   30    9   12   10                                             
CONECT   12   11   13   44   45                                             
CONECT   13   14   12   46   47                                             
CONECT   14   16   13   15   28                                             
CONECT   15   14   48   49   50                                             
CONECT   16   26   51   14   17                                             
CONECT   17   18   16   19   52                                             
CONECT   18   17   53   54   55                                             
CONECT   19   20   17   56   57                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   58                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   59   60   61                                             
CONECT   25   23   62   63   64                                             
CONECT   26   27   16   65   66                                             
CONECT   27   28   26   67   68                                             
CONECT   28   27   29   30   14                                             
CONECT   29   28   69   70   71                                             
CONECT   30   11   31   28   72                                             
CONECT   31   32   30   73   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32    9    2   77                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END
Download

SMILES for NP0043301 (carinatin F)

[H]C([H])=C1C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]
Download

INCHI for NP0043301 (carinatin F)

InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H44O3
Average Mass452.6790 Da
Monoisotopic Mass452.32905 Da
IUPAC Name(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one
Traditional Name(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-9-methylidene-7-oxapentacyclo[11.7.0.0^{1,3}.0^{3,10}.0^{14,18}]icosan-6-one
CAS Registry NumberNot Available
SMILES
[H]C([H])=C1C([H])([H])OC(=O)C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChI KeyNLURVCXOWHUMQW-ZWURIJHMSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Gardenia carinata
    • Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.98ALOGPS
logP6.28ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity132.79 m³·mol⁻¹ChemAxon
Polarizability53.55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External Links
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29419429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71665314
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kongkum, N., et al. (2013). Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013). J. Nat. Prod..