NP-MRD: Showing NP-Card for sootepin E, coccinetane A (NP0034534)

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Record Information

Version

2.0

Created at

2021-06-20 18:14:12 UTC

Updated at

2021-06-30 00:04:58 UTC

NP-MRD ID

NP0034534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sootepin E, coccinetane A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL557656 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. sootepin E, coccinetane A is found in Gardenia aubryi, Gardenia sootepensis, Gardenia thailandica and Kadsura coccinea. sootepin E, coccinetane A was first documented in 2009 (Nuanyai, T., et al.). Based on a literature review very few articles have been published on CHEMBL557656.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120143D          

 80 83  0  0  0  0            999 V2000
    2.4382    6.4672   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    5.4405   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.4382    6.4672   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    5.4405   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3202   -0.4513   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.6527   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -0.6599   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.3508    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    4.1389    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.3814   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    3.5460    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    4.7826    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.8158    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.2112    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    2.1280    5.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
 29 30  1  0
  7 24  1  0
 30 32  1  0
 11 10  1  0
 24 25  1  1
 27 26  1  0
 10  9  1  0
  8 26  1  0
 11 24  1  0
  7 43  1  6
 11 12  1  6
 27  4  1  0
 13 14  1  0
  8  7  1  0
 14 15  1  0
 27  8  1  0
 14 16  1  0
  5  6  1  0
 16 17  1  0
 24 23  1  0
 17 18  1  0
 23 22  1  0
 18 19  2  3
 22 13  1  0
 19 20  1  0
 13 11  1  0
 19 21  1  0
  6  7  1  0
 30 31  2  0
 27 28  1  1
  4  2  1  0
  5  4  1  0
  2  3  1  0
 28 29  1  0
  2  1  2  3
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  1
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
 23 69  1  0
 23 70  1  0
 22 67  1  0
 22 68  1  0
 13 51  1  1
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 32 80  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 52  1  6
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  1 33  1  0
  1 34  1  0
M  END


  Mrv1652306202120143D          

 80 83  0  0  0  0            999 V2000
    2.4382    6.4672   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    5.4405   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    5.6988   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    3.9688   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.5213   -1.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4912    2.0443   -1.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0268    1.8325   -1.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7273    2.4040   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0526    1.4612    0.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9464    0.4238    0.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9498    0.2602   -1.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9041    1.3401   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -1.1461   -1.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8738   -1.5495   -1.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5420   -1.4962   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -2.9718   -2.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4752   -3.3865   -2.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5359   -4.6981   -3.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -4.8981   -4.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -6.2925   -5.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -3.8105   -5.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -1.1822   -3.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3853   -0.0818   -3.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5332    0.3712   -1.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5296   -0.6234   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    3.8494    0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6385    3.5453    0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7966    3.7311    2.0723 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8851    2.8508    2.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8254    2.8663    4.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.5337    4.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    2.0218    4.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    7.4952   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    6.3214   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    5.2072    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    6.7670   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    5.3140   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    3.3965    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    4.1261   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    3.6679   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.4687   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.7059   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    2.4374   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    2.0378    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    0.9266    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.5378    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.7050    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    1.3239   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.1937   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    2.3543   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -1.9119   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   -0.8523   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -2.1348    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -1.8198   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4807    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.7057   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -3.0216   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.5944   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -3.5204   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -5.5679   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -7.0589   -4.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -6.4133   -5.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -6.4860   -5.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.8062   -5.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -3.9340   -6.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -3.8592   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -1.0072   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.1638   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.7409   -3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.4513   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.6527   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -0.6599   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.3508    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    4.1389    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.3814   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    3.5460    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    4.7826    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.8158    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.2112    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    2.1280    5.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1  0  0  0
 29 30  1  0  0  0  0
  7 24  1  0  0  0  0
 30 32  1  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  1  0  0  0
 27 26  1  0  0  0  0
 10  9  1  0  0  0  0
  8 26  1  0  0  0  0
 11 24  1  0  0  0  0
  7 43  1  6  0  0  0
 11 12  1  6  0  0  0
 27  4  1  0  0  0  0
 13 14  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 27  8  1  0  0  0  0
 14 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
 24 23  1  0  0  0  0
 17 18  1  0  0  0  0
 23 22  1  0  0  0  0
 18 19  2  3  0  0  0
 22 13  1  0  0  0  0
 19 20  1  0  0  0  0
 13 11  1  0  0  0  0
 19 21  1  0  0  0  0
  6  7  1  0  0  0  0
 30 31  2  0  0  0  0
 27 28  1  1  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  2  3  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  4 38  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 13 51  1  1  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 32 80  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 52  1  6  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-20(2)9-8-10-22(5)24-13-15-28(7)25-12-11-23(21(3)4)29(16-14-26(31)32)19-30(25,29)18-17-27(24,28)6/h9,22-25H,3,8,10-19H2,1-2,4-7H3,(H,31,32)/t22-,23+,24-,25+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
KNVUFXYCGYEIRS-DZWGBXGJSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44303127439764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
7.7188333180000015

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.87271764630199

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
133.88870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.4382    6.4672   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    5.4405   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    5.6988   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    3.9688   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.5213   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.0443   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    1.8325   -1.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7273    2.4040   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0526    1.4612    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.4238    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.2602   -1.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9041    1.3401   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -1.1461   -1.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8738   -1.5495   -1.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5420   -1.4962   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -2.9718   -2.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -3.3865   -2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -4.6981   -3.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -4.8981   -4.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603   -6.2925   -5.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -3.8105   -5.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -1.1822   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -0.0818   -3.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.3712   -1.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5296   -0.6234   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    3.8494    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.5453    0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7966    3.7311    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    2.8508    2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    2.8663    4.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.5337    4.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    2.0218    4.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    7.4952   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    6.3214   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    5.2072    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    6.7670   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    5.3140   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    3.3965    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    4.1261   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    3.6679   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    1.4687   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    1.7059   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    2.4374   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    2.0378    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    0.9266    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.5378    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.7050    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    1.3239   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.1937   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    2.3543   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -1.9119   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   -0.8523   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -2.1348    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -1.8198   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.4807    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.7057   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -3.0216   -3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -2.5944   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -3.5204   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -5.5679   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -7.0589   -4.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -6.4133   -5.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -6.4860   -5.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.8062   -5.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -3.9340   -6.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -3.8592   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -1.0072   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.1638   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.7409   -3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.4513   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.6527   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -0.6599   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.3508    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    4.1389    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.3814   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    3.5460    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    4.7826    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.8158    2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.2112    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    2.1280    5.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
 29 30  1  0
  7 24  1  0
 30 32  1  0
 11 10  1  0
 24 25  1  1
 27 26  1  0
 10  9  1  0
  8 26  1  0
 11 24  1  0
  7 43  1  6
 11 12  1  6
 27  4  1  0
 13 14  1  0
  8  7  1  0
 14 15  1  0
 27  8  1  0
 14 16  1  0
  5  6  1  0
 16 17  1  0
 24 23  1  0
 17 18  1  0
 23 22  1  0
 18 19  2  3
 22 13  1  0
 19 20  1  0
 13 11  1  0
 19 21  1  0
  6  7  1  0
 30 31  2  0
 27 28  1  1
  4  2  1  0
  5  4  1  0
  2  3  1  0
 28 29  1  0
  2  1  2  3
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  1
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
 23 69  1  0
 23 70  1  0
 22 67  1  0
 22 68  1  0
 13 51  1  1
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 32 80  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 52  1  6
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.438   6.467  -0.087  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.302   5.441  -0.164  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.787   5.699  -0.152  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.893   3.969  -0.249  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.858   3.521  -1.718  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.491   2.044  -1.816  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.027   1.833  -1.413  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.727   2.404  -0.005  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.053   1.461   0.998  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.946   0.424   0.454  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.950   0.260  -1.071  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.904   1.340  -1.665  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.368  -1.146  -1.616  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.874  -1.550  -1.683  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.542  -1.496  -0.304  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.023  -2.972  -2.292  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.475  -3.386  -2.559  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.536  -4.698  -3.295  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.807  -4.898  -4.600  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.860  -6.293  -5.168  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.062  -3.811  -5.607  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.687  -1.182  -3.015  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.385  -0.082  -3.043  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.533   0.371  -1.579  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.530  -0.623  -0.906  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.264   3.849   0.007  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.639   3.545   0.555  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.797   3.731   2.072  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.885   2.851   2.684  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.825   2.866   4.186  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.096   3.534   4.899  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.724   2.022   4.732  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.782   7.495  -0.021  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.364   6.321  -0.088  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.250   5.207   0.710  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.021   6.767  -0.088  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.252   5.314  -1.065  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.715   3.397   0.202  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.152   4.126  -2.301  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.844   3.668  -2.176  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.170   1.469  -1.177  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.646   1.706  -2.847  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.448   2.437  -2.125  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.478   2.038   1.766  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.837   0.927   1.545  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.735  -0.538   0.940  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.944   0.705   0.811  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.929   1.324  -2.759  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.933   1.194  -1.322  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.639   2.354  -1.359  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.888  -1.912  -0.993  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.400  -0.852  -2.347  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.018  -2.135   0.414  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.586  -1.820  -0.346  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.568  -0.481   0.093  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.548  -3.706  -1.627  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.482  -3.022  -3.244  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.001  -2.594  -3.101  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.016  -3.520  -1.616  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.348  -5.568  -2.665  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.677  -7.059  -4.407  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.104  -6.413  -5.950  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.846  -6.486  -5.603  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.886  -2.806  -5.215  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.398  -3.934  -6.469  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.097  -3.859  -5.959  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.403  -1.007  -3.826  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.229  -2.164  -3.185  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.051   0.741  -3.686  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.320  -0.451  -3.478  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.163  -1.653  -0.884  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.476  -0.660  -1.458  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.779  -0.351   0.121  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.523   4.139   0.698  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.179   4.381  -0.936  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.844   3.546   2.581  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.024   4.783   2.287  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.777   1.816   2.346  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.876   3.211   2.390  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.592   2.128   5.697  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   35   36   37                                             
CONECT    4   27    2    5   38                                             
CONECT    5    6    4   39   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7   24   43    8    6                                             
CONECT    8    9   26    7   27                                             
CONECT    9    8   10   44   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   10   24   12   13                                             
CONECT   12   11   48   49   50                                             
CONECT   13   14   22   11   51                                             
CONECT   14   13   15   16   52                                             
CONECT   15   14   53   54   55                                             
CONECT   16   14   17   56   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   19   60                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   23   13   67   68                                             
CONECT   23   24   22   69   70                                             
CONECT   24    7   25   11   23                                             
CONECT   25   24   71   72   73                                             
CONECT   26   27    8   74   75                                             
CONECT   27   26    4    8   28                                             
CONECT   28   27   29   76   77                                             
CONECT   29   30   28   78   79                                             
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   80                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   32                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    2.4382    6.4672   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    5.4405   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873    5.6988   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    3.9688   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.5213   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.0443   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    1.8325   -1.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7273    2.4040   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0526    1.4612    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.4238    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.2602   -1.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9041    1.3401   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -1.1461   -1.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8  9  1  1
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Mass

440.7120 Da

Monoisotopic Mass

440.36543 Da

IUPAC Name

3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

Traditional Name

3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(=C([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O2/c1-20(2)9-8-10-22(5)24-13-15-28(7)25-12-11-23(21(3)4)29(16-14-26(31)32)19-30(25,29)18-17-27(24,28)6/h9,22-25H,3,8,10-19H2,1-2,4-7H3,(H,31,32)/t22-,23+,24-,25+,27-,28+,29-,30+/m1/s1

InChI Key

KNVUFXYCGYEIRS-DZWGBXGJSA-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
Gardenia aubryi	LOTUS Database	35616633
Gardenia sootepensis	JEOL database	Nuanyai, T., et al, J. Nat. Prod. 72, 1161 (2009)
Gardenia thailandica	LOTUS Database	35616633
Kadsura coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carbocyclic fatty acid
Fatty acyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.5	ALOGPS
logP	7.72	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.89 m³·mol⁻¹	ChemAxon
Polarizability	55.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	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

24623644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nuanyai, T., et al. (2009). Nuanyai, T., et al, J. Nat. Prod. 72, 1161 (2009). J. Nat. Prod..

Showing NP-Card for sootepin E, coccinetane A (NP0034534)

MOL for NP0034534 (sootepin E, coccinetane A)

3D MOL for NP0034534 (sootepin E, coccinetane A)

3D SDF for NP0034534 (sootepin E, coccinetane A)

3D-SDF for NP0034534 (sootepin E, coccinetane A)

PDB for NP0034534 (sootepin E, coccinetane A)

3D PDB for NP0034534 (sootepin E, coccinetane A)

SMILES for NP0034534 (sootepin E, coccinetane A)

INCHI for NP0034534 (sootepin E, coccinetane A)

Structure for NP0034534 (sootepin E, coccinetane A)

3D Structure for NP0034534 (sootepin E, coccinetane A)