NP-MRD: Showing NP-Card for (-)-spirocochlealactone B (NP0018346)

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Record Information

Version

2.0

Created at

2021-01-06 02:59:51 UTC

Updated at

2021-07-15 17:27:58 UTC

NP-MRD ID

NP0018346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-spirocochlealactone B

Provided By

NPAtlas

Description

(-)-spirocochlealactone B is found in Ganoderma. Based on a literature review very few articles have been published on (-)-spirocochlealactone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107403D          

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M  END

     RDKit          3D

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   -0.6940   -1.8727   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -3.6084   -4.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -5.9366   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -5.3670    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.6580    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.0595    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.6833   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    1.1907   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279    3.0481    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    3.3830   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    3.2337   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    4.8396   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    5.8385    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    5.9404    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    5.2807    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -0.9598   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -2.4909   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317   -1.5505    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6728   -3.2431    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6522   -3.4415   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7992   -3.4977   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -3.0319   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 16 12  1  0
 24 18  1  0
 44 38  1  0
 28 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 13 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 39 83  1  0
 41 84  1  0
 42 85  1  0
 43 86  1  0
 45 87  1  0
M  END


  Mrv1652307042107403D          

 87 90  0  0  0  0            999 V2000
   10.2804    2.9669   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    2.3344   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    2.6759   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    1.4847    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    0.8234    0.1700 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2692    1.1719    1.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9668    0.5091    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -0.9775    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.1458    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.4849    0.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8778    0.9409   -0.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5280    0.3163   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -0.5059    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -0.8965   -0.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5459   -0.1270   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.5817   -1.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    1.3371   -2.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.3477   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -2.6536   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -3.9570   -2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -4.3106   -3.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -4.9097   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -4.6220   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -3.3042    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -2.9775    1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -1.6324    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.1765    2.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -0.8067    0.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7413    0.6142    1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2546    1.5486    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4527    2.9366    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    3.9759    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    3.8479   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    5.3189    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.4505    0.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8788   -1.4637    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -0.9933    2.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1578   -2.0180    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1966   -1.9801    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4225   -2.4890    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4873   -2.4772    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571   -3.0407    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6160   -3.0624   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3715   -2.5584   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -2.6286   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    4.0769   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019    2.6940   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284    2.7171    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0286    1.8386   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    3.5433   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    3.0424   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443    1.2665    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -0.2771    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    1.1588   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    2.2726    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029    0.8178    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.4201    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.3799    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -1.3499    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    2.2448    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -0.6030    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.7102    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.7033   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    2.0291   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.8885    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.8727   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -3.6084   -4.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -5.9366   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829   -5.3670    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.6580    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.0595    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.6833   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    1.1907   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279    3.0481    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    3.3830   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    3.2337   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    4.8396   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    5.8385    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    5.9404    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    5.2807    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -0.9598   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -2.4909   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317   -1.5505    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6728   -3.2431    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6522   -3.4415   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7992   -3.4977   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -3.0319   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 16 12  1  0  0  0  0
 24 18  1  0  0  0  0
 44 38  1  0  0  0  0
 28 14  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 13 65  1  0  0  0  0
 19 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 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
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 39 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 45 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C(=O)C([H])([H])[C@]1(C(=O)OC2=C([H])C([H])=C(O[H])C([H])=C2[C@@]11OC(=O)C(=C1[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[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/C37H42O8/c1-23(2)9-6-11-25(5)12-7-13-26-21-37(45-34(26)42)30-20-28(39)15-17-33(30)44-35(43)36(37,18-8-10-24(3)4)22-32(41)29-19-27(38)14-16-31(29)40/h9-10,12,14-17,19-21,38-40H,6-8,11,13,18,22H2,1-5H3/b25-12+/t36-,37+/m0/s1

> <INCHI_KEY>
VVROITPOWNOLCH-XKGHZETQSA-N

> <FORMULA>
C37H42O8

> <MOLECULAR_WEIGHT>
614.735

> <EXACT_MASS>
614.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.99368914871064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4'-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-hydroxy-3-(4-methylpent-3-en-1-yl)-2,3-dihydro-5'H-spiro[1-benzopyran-4,2'-furan]-2,5'-dione

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
8.881791101666668

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.532624687767663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.938721534424271

> <JCHEM_PKA_STRONGEST_BASIC>
-5.125161125259106

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
175.5591

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4'-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-hydroxy-3-(4-methylpent-3-en-1-yl)spiro[1-benzopyran-4,2'-furan]-2,5'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.280   2.967  -0.428  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.955   2.334  -0.597  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.142   2.676  -1.786  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.506   1.485   0.300  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.177   0.823   0.170  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.269   1.172   1.323  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.967   0.509   1.185  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.929  -0.978   1.140  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.809   1.146   1.094  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.487   0.485   0.955  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.878   0.941  -0.352  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.528   0.316  -0.550  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.095  -0.506   0.250  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.436  -0.897  -0.347  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.546  -0.127  -1.482  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.355   0.582  -1.669  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.065   1.337  -2.640  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.209  -2.348  -0.695  0.00  0.00           C+0
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HETATM   22  C   UNK     0      -0.658  -4.910  -1.362  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.066  -4.622  -0.080  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.348  -3.304   0.253  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.778  -2.978   1.557  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.062  -1.632   1.836  0.00  0.00           C+0
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HETATM   28  C   UNK     0      -2.499  -0.807   0.691  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.741   0.614   1.081  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.255   1.549   0.067  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.453   2.937   0.630  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.831   3.976   0.139  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.893   3.848  -1.003  0.00  0.00           C+0
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HETATM   37  O   UNK     0      -4.747  -0.993   2.211  0.00  0.00           O+0
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HETATM   41  O   UNK     0      -9.487  -2.477   2.172  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.657  -3.041   0.038  0.00  0.00           C+0
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HETATM   45  O   UNK     0      -5.369  -2.629  -1.535  0.00  0.00           O+0
HETATM   46  H   UNK     0      10.118   4.077  -0.446  0.00  0.00           H+0
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HETATM   48  H   UNK     0      10.728   2.717   0.553  0.00  0.00           H+0
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HETATM   51  H   UNK     0       7.155   3.042  -1.397  0.00  0.00           H+0
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HETATM   80  H   UNK     0      -3.642   5.281   1.665  0.00  0.00           H+0
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HETATM   85  H   UNK     0      -9.652  -3.442  -0.205  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.799  -3.498  -1.840  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.556  -3.032  -2.432  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   52                                                  
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   57   58   59                                             
CONECT    9    7   10   60                                                  
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   65                                                  
CONECT   14   13   15   18   28                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   12                                                  
CONECT   17   16                                                            
CONECT   18   14   19   24                                                  
CONECT   19   18   20   66                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   67                                                       
CONECT   22   20   23   68                                                  
CONECT   23   22   24   69                                                  
CONECT   24   23   25   18                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35   14                                             
CONECT   29   28   30   70   71                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   32   74                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   75   76   77                                             
CONECT   34   32   78   79   80                                             
CONECT   35   28   36   81   82                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40   83                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   84                                                       
CONECT   42   40   43   85                                                  
CONECT   43   42   44   86                                                  
CONECT   44   43   45   38                                                  
CONECT   45   44   87                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   39                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   10.2804    2.9669   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    2.3344   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    2.6759   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    1.4847    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    0.8234    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    1.1719    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.5091    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5280    0.3163   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4358   -0.8965   -0.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5779    0.7033   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2422   -0.8885    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.8727   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -3.6084   -4.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -5.9366   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₈

Average Mass

614.7350 Da

Monoisotopic Mass

614.28797 Da

IUPAC Name

(3R,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4'-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-hydroxy-3-(4-methylpent-3-en-1-yl)-2,3-dihydro-5'H-spiro[1-benzopyran-4,2'-furan]-2,5'-dione

Traditional Name

(3R,4R)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4'-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-hydroxy-3-(4-methylpent-3-en-1-yl)spiro[1-benzopyran-4,2'-furan]-2,5'-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CCC1=C[C@@]2(OC1=O)C1=CC(O)=CC=C1OC(=O)[C@]2(CCC=C(C)C)CC(=O)C1=C(O)C=CC(O)=C1

InChI Identifier

InChI=1S/C37H42O8/c1-23(2)9-6-11-25(5)12-7-13-26-21-37(45-34(26)42)30-20-28(39)15-17-33(30)44-35(43)36(37,18-8-10-24(3)4)22-32(41)29-19-27(38)14-16-31(29)40/h9-10,12,14-17,19-21,38-40H,6-8,11,13,18,22H2,1-5H3/b25-12+/t36-,37+/m0/s1

InChI Key

VVROITPOWNOLCH-XKGHZETQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma	NPAtlas	29969649

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.97	ALOGPS
logP	8.88	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.56 m³·mol⁻¹	ChemAxon
Polarizability	67.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028196

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-spirocochlealactone B (NP0018346)

MOL for NP0018346 ((-)-spirocochlealactone B)

3D MOL for NP0018346 ((-)-spirocochlealactone B)

3D SDF for NP0018346 ((-)-spirocochlealactone B)

3D-SDF for NP0018346 ((-)-spirocochlealactone B)

PDB for NP0018346 ((-)-spirocochlealactone B)

3D PDB for NP0018346 ((-)-spirocochlealactone B)

SMILES for NP0018346 ((-)-spirocochlealactone B)

INCHI for NP0018346 ((-)-spirocochlealactone B)

Structure for NP0018346 ((-)-spirocochlealactone B)

3D Structure for NP0018346 ((-)-spirocochlealactone B)