NP-MRD: Showing NP-Card for anthcolorin A (NP0042208)

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Record Information

Version

2.0

Created at

2021-06-20 23:55:40 UTC

Updated at

2021-06-30 00:17:10 UTC

NP-MRD ID

NP0042208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

anthcolorin A

Provided By

JEOL Database JEOL Logo

Description

(3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. anthcolorin A is found in Aspergillus versicolor. anthcolorin A was first documented in 2013 (Nakanishi, K., et al.). Based on a literature review very few articles have been published on (3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101553D          

 84 88  0  0  0  0            999 V2000
   -8.0827    0.2079    4.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.3312    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968    1.1523    2.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5475    2.3669    3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287    1.7213    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.2999    1.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6820    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.7380    1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -0.4762    0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7523   -0.0056   -0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1598    2.2763   -1.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3811    1.3893   -1.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2025    0.6013   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0612    1.4833    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -0.3070    0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7902    0.4260   -0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1703    1.6920   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0109    3.6969   -2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5941   -1.3396    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 33 34  2  0  0  0  0
 32 37  2  0  0  0  0
 28 27  1  0  0  0  0
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  2  1  2  3  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -8.0827    0.2079    4.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.3312    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968    1.1523    2.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5475    2.3669    3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287    1.7213    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.2999    1.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6820    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.7380    1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -0.4762    0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7523   -0.0056   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    0.6880   -0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1361    1.4631   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3811    1.3893   -1.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2025    0.6013   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2836    3.0492   -4.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7635    2.1158   -1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6107   -0.2943    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.1563    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    0.2725   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.1082   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.6187   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    1.9118   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    1.2255   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    3.3810   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    2.2540   -5.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    3.9169   -4.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    3.4133   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    3.1625   -4.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    4.0093   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.7451   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    3.3957   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    4.1201   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    3.8587   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    3.1561    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -2.1608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.0903   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -3.0750   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -4.4020   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6456   -3.5222    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5941   -1.3396    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 33 34  2  0
 32 37  2  0
 28 27  1  0
 19 20  1  0
 20 21  1  0
 21 26  1  0
 26 27  1  0
 30 31  2  3
 35 36  2  0
 11 10  1  0
 10  9  1  0
 12 13  1  0
  7  8  2  0
 11 30  1  0
  6  3  1  0
 30 15  1  0
  3  4  1  0
 14 13  1  0
  3  2  1  1
 14 15  1  0
  3  5  1  0
 36 37  1  0
  2  1  2  3
 34 35  1  0
 11 50  1  1
 32 33  1  0
 15 16  1  1
 37  6  1  0
 28 29  1  1
 14 28  1  0
 21 22  1  0
 15 17  1  0
 22 23  1  0
 17 18  1  0
 22 24  1  0
 18 19  1  0
 22 25  1  1
 28 19  1  0
 21 64  1  6
  6  7  1  0
 19 63  1  6
  7  9  1  0
 14 55  1  6
  9 32  1  0
  9 47  1  1
 34 82  1  0
 35 83  1  0
 36 84  1  0
 33 81  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 31 79  1  0
 31 80  1  0
 10 48  1  0
 10 49  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  2 40  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  1 38  1  0
  1 39  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
M  END


  Mrv1652306212101553D          

 84 88  0  0  0  0            999 V2000
   -8.0827    0.2079    4.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.3312    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968    1.1523    2.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5475    2.3669    3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287    1.7213    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.2999    1.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6820    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.7380    1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -0.4762    0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7523   -0.0056   -0.5830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3664    0.6880   -0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1361    1.4631   -1.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1598    2.2763   -1.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3811    1.3893   -1.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2025    0.6013   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0612    1.4833    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -0.3070    0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7902    0.4260   -0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8872    1.0834   -1.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1703    1.6920   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    2.0281   -2.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8946    2.5752   -3.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8961    1.5166   -2.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836    3.0492   -4.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    3.6969   -2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    3.0250   -3.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9503    2.5738   -3.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7635    2.1158   -1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9125    3.3719   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -0.1980   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.5390   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -1.4547    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -2.6902    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -3.4330    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -2.9360    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6966   -1.6940    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.9625    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8810    0.7060    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688   -0.4046    4.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582   -0.1960    4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    2.9021    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    2.0641    4.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    3.0979    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8296    0.9375    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7257    2.2674    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211    2.4181    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.9056    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.6987   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.8366   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.4268    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.7667   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    2.1509   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    2.7451   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    3.0921   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    0.6083   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.9305    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    2.3932    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    1.7891    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.7892    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -1.1142   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -0.2943    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.1563    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    0.2725   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.1082   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.6187   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    1.9118   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    1.2255   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    3.3810   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    2.2540   -5.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    3.9169   -4.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    3.4133   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    3.1625   -4.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    4.0093   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.7451   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    3.3957   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    4.1201   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    3.8587   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    3.1561    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -2.1608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.0903   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -3.0750   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -4.4020   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6456   -3.5222    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5941   -1.3396    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 33 34  2  0  0  0  0
 32 37  2  0  0  0  0
 28 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  2  3  0  0  0
 35 36  2  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  2  0  0  0  0
 11 30  1  0  0  0  0
  6  3  1  0  0  0  0
 30 15  1  0  0  0  0
  3  4  1  0  0  0  0
 14 13  1  0  0  0  0
  3  2  1  1  0  0  0
 14 15  1  0  0  0  0
  3  5  1  0  0  0  0
 36 37  1  0  0  0  0
  2  1  2  3  0  0  0
 34 35  1  0  0  0  0
 11 50  1  1  0  0  0
 32 33  1  0  0  0  0
 15 16  1  1  0  0  0
 37  6  1  0  0  0  0
 28 29  1  1  0  0  0
 14 28  1  0  0  0  0
 21 22  1  0  0  0  0
 15 17  1  0  0  0  0
 22 23  1  0  0  0  0
 17 18  1  0  0  0  0
 22 24  1  0  0  0  0
 18 19  1  0  0  0  0
 22 25  1  1  0  0  0
 28 19  1  0  0  0  0
 21 64  1  6  0  0  0
  6  7  1  0  0  0  0
 19 63  1  6  0  0  0
  7  9  1  0  0  0  0
 14 55  1  6  0  0  0
  9 32  1  0  0  0  0
  9 47  1  1  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 33 81  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  2 40  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])[H])[C@]([H])(C([H])([H])[C@@]4([H])C(=O)N(C5=C4C([H])=C([H])C([H])=C5[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3/t22-,24+,26+,27-,28-,32+,33-/m0/s1

> <INCHI_KEY>
QWTTYYHQARGNPV-NWWFIIQASA-N

> <FORMULA>
C33H47NO3

> <MOLECULAR_WEIGHT>
505.743

> <EXACT_MASS>
505.355594377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.843066064032826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.229744780333335

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.329162601523883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170490077893474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7300172651795673

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
149.7239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-decahydronaphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -8.0827    0.2079    4.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.3312    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968    1.1523    2.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5475    2.3669    3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287    1.7213    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9157    0.6820    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.7380    1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -0.4762    0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7523   -0.0056   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    0.6880   -0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7902    0.4260   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    1.0834   -1.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0109    3.6969   -2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    3.0250   -3.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    2.5738   -3.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    2.1158   -1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9125    3.3719   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -0.1980   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.5390   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -1.4547    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -2.6902    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -3.4330    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -2.9360    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6966   -1.6940    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.9625    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8810    0.7060    3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688   -0.4046    4.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582   -0.1960    4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767    2.9021    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    2.0641    4.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    3.0979    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8296    0.9375    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7257    2.2674    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9211    2.4181    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.9056    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.6987   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.8366   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.4268    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.7667   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    2.1509   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    2.7451   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    3.0921   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    0.6083   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.9305    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    2.3932    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    1.7891    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.7892    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -1.1142   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -0.2943    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.1563    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    0.2725   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.1082   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.6187   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    1.9118   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    1.2255   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    3.3810   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    2.2540   -5.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    3.9169   -4.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    3.4133   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    3.1625   -4.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    4.0093   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.7451   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    3.3957   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    4.1201   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    3.8587   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    3.1561    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -2.1608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.0903   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -3.0750   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -4.4020   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6456   -3.5222    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5941   -1.3396    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 33 34  2  0
 32 37  2  0
 28 27  1  0
 19 20  1  0
 20 21  1  0
 21 26  1  0
 26 27  1  0
 30 31  2  3
 35 36  2  0
 11 10  1  0
 10  9  1  0
 12 13  1  0
  7  8  2  0
 11 30  1  0
  6  3  1  0
 30 15  1  0
  3  4  1  0
 14 13  1  0
  3  2  1  1
 14 15  1  0
  3  5  1  0
 36 37  1  0
  2  1  2  3
 34 35  1  0
 11 50  1  1
 32 33  1  0
 15 16  1  1
 37  6  1  0
 28 29  1  1
 14 28  1  0
 21 22  1  0
 15 17  1  0
 22 23  1  0
 17 18  1  0
 22 24  1  0
 18 19  1  0
 22 25  1  1
 28 19  1  0
 21 64  1  6
  6  7  1  0
 19 63  1  6
  7  9  1  0
 14 55  1  6
  9 32  1  0
  9 47  1  1
 34 82  1  0
 35 83  1  0
 36 84  1  0
 33 81  1  0
 12 51  1  0
 12 52  1  0
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 26 73  1  0
 27 74  1  0
 27 75  1  0
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 31 80  1  0
 10 48  1  0
 10 49  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  2 40  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  1 38  1  0
  1 39  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
M  END

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      -8.083   0.208   4.141  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.791   0.331   3.799  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.197   1.152   2.654  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.548   2.367   3.361  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.229   1.721   1.657  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.223   0.300   1.925  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.916   0.682   1.570  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.351   1.738   1.816  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.265  -0.476   0.787  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.752  -0.006  -0.583  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.366   0.688  -0.522  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.136   1.463  -1.830  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.160   2.276  -1.807  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.381   1.389  -1.487  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.202   0.601  -0.127  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.061   1.483   1.140  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.454  -0.307   0.081  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.790   0.426  -0.060  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.887   1.083  -1.430  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.170   1.692  -1.583  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.439   2.028  -2.963  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.895   2.575  -3.029  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.896   1.517  -2.548  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.284   3.049  -4.430  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.011   3.697  -2.141  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.384   3.025  -3.471  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.950   2.574  -3.161  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.764   2.116  -1.684  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.913   3.372  -0.794  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.135  -0.198  -0.250  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.205  -1.539  -0.145  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.400  -1.455   0.683  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.416  -2.690   0.049  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.595  -3.433   0.073  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.729  -2.936   0.726  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.697  -1.694   1.370  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.520  -0.963   1.354  0.00  0.00           C+0
HETATM   38  H   UNK     0      -8.881   0.706   3.601  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.369  -0.405   4.991  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.058  -0.196   4.412  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.277   2.902   3.983  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.721   2.064   4.016  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.163   3.098   2.641  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.830   0.938   1.186  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.726   2.267   0.850  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.921   2.418   2.144  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.480  -0.906   1.418  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.485   0.699  -1.003  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.707  -0.837  -1.298  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.425   1.427   0.284  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.113   0.767  -2.678  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.972   2.151  -2.010  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.270   2.745  -2.790  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.065   3.092  -1.083  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.370   0.608  -2.267  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.561   0.931   1.946  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.481   2.393   0.965  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.022   1.789   1.560  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.417  -0.789   1.067  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.455  -1.114  -0.664  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.611  -0.294   0.052  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.946   1.156   0.740  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.813   0.273  -2.171  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.383   1.108  -3.561  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.861   0.619  -3.174  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.918   1.912  -2.567  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.705   1.226  -1.509  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.328   3.381  -4.451  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.160   2.254  -5.172  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.691   3.917  -4.739  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.571   3.413  -1.315  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.484   3.163  -4.553  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.548   4.009  -3.018  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.699   1.745  -3.836  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.269   3.396  -3.409  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.150   4.120  -1.033  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.884   3.859  -0.924  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.840   3.156   0.269  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.660  -2.161   0.057  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.131  -2.090  -0.254  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.538  -3.075  -0.460  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.636  -4.402  -0.419  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.646  -3.522   0.734  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.594  -1.340   1.860  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3    1   40                                                  
CONECT    3    6    4    2    5                                             
CONECT    4    3   41   42   43                                             
CONECT    5    3   44   45   46                                             
CONECT    6    3   37    7                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7                                                            
CONECT    9   10    7   32   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   12   10   30   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   13   15   28   55                                             
CONECT   15   30   14   16   17                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   18   59   60                                             
CONECT   18   17   19   61   62                                             
CONECT   19   20   18   28   63                                             
CONECT   20   19   21                                                       
CONECT   21   20   26   22   64                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22   65   66   67                                             
CONECT   24   22   68   69   70                                             
CONECT   25   22   71                                                       
CONECT   26   21   27   72   73                                             
CONECT   27   28   26   74   75                                             
CONECT   28   27   29   14   19                                             
CONECT   29   28   76   77   78                                             
CONECT   30   31   11   15                                                  
CONECT   31   30   79   80                                                  
CONECT   32   37   33    9                                                  
CONECT   33   34   32   81                                                  
CONECT   34   33   35   82                                                  
CONECT   35   36   34   83                                                  
CONECT   36   35   37   84                                                  
CONECT   37   32   36    6                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
   -8.0827    0.2079    4.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910    0.3312    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968    1.1523    2.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5475    2.3669    3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2287    1.7213    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.2999    1.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    0.6820    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    1.7380    1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -0.4762    0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7523   -0.0056   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    0.6880   -0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1361    1.4631   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    2.2763   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    1.3893   -1.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2025    0.6013   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0612    1.4833    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -0.3070    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    0.4260   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    1.0834   -1.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1703    1.6920   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0109    3.6969   -2.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7635    2.1158   -1.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4812    2.3932    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    1.7891    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.7892    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -1.1142   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -0.2943    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.1563    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    0.2725   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.1082   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.6187   -3.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    1.9118   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048    1.2255   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1597    2.2540   -5.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5479    4.0093   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6456   -3.5222    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5941   -1.3396    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₇NO₃

Average Mass

505.7430 Da

Monoisotopic Mass

505.35559 Da

IUPAC Name

(3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one

Traditional Name

(3R)-3-{[(3S,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-decahydronaphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])[H])[C@]([H])(C([H])([H])[C@@]4([H])C(=O)N(C5=C4C([H])=C([H])C([H])=C5[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3/t22-,24+,26+,27-,28-,32+,33-/m0/s1

InChI Key

QWTTYYHQARGNPV-NWWFIIQASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aspergillus versicolor	JEOL database	Nakanishi, K., et al, Tetrahedron, 69, 4617 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Indole or derivatives
Oxane
Benzenoid
Pyran
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Lactam
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.46	ALOGPS
logP	6.23	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.72 m³·mol⁻¹	ChemAxon
Polarizability	60.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30770837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakanishi, K., et al. (2013). Nakanishi, K., et al, Tetrahedron, 69, 4617 (2013). Tetrahedron.

Showing NP-Card for anthcolorin A (NP0042208)

MOL for NP0042208 (anthcolorin A)

3D MOL for NP0042208 (anthcolorin A)

3D SDF for NP0042208 (anthcolorin A)

3D-SDF for NP0042208 (anthcolorin A)

PDB for NP0042208 (anthcolorin A)

3D PDB for NP0042208 (anthcolorin A)

SMILES for NP0042208 (anthcolorin A)

INCHI for NP0042208 (anthcolorin A)

Structure for NP0042208 (anthcolorin A)

3D Structure for NP0042208 (anthcolorin A)