NP-MRD: Showing NP-Card for 12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione (NP0042730)

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Record Information

Version

2.0

Created at

2021-06-21 00:19:05 UTC

Updated at

2021-06-30 00:17:59 UTC

NP-MRD ID

NP0042730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione

Provided By

JEOL Database JEOL Logo

Description

12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione is found in Siphonodon celastrineus Griff. 12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione was first documented in 2013 (Kaweetripob, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102193D          

 81 85  0  0  0  0            999 V2000
   -0.0616   -2.2025   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.4686   -2.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3412   -1.0574   -0.9502 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9801   -2.2111    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.1387    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.8390    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.3555   -0.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6549    2.0700    0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9396    1.4751   -0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.0616   -2.2025   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8919    0.1560    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.1783    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.3578    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -2.0828   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.5801   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -0.6077   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.1212   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.3670   -4.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -3.1371   -4.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.7567   -4.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -4.0661   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 24 25  1  6
 20 21  1  0
  9 42  1  6
 21 22  1  0
  3 40  1  1
 16 19  1  0
 19 56  1  6
 10 12  1  0
  9 22  1  0
 22 24  1  0
 29 28  1  0
  4 24  1  0
 24 26  1  0
 26 28  1  0
 10 19  1  0
  5  7  1  0
  3  4  1  0
  5  4  2  0
 29 31  1  0
  7  9  1  0
 16 17  1  1
 14 15  2  0
 13 14  1  0
 29 30  1  1
 29  3  1  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
  2  3  1  0
 13 12  1  0
 33 34  1  0
 10 11  1  1
 26 27  1  0
 14 16  1  0
  2  1  1  0
 22 23  1  1
  7  8  2  0
 10  9  1  0
  5  6  1  0
 16 18  1  0
 33 35  1  1
 13 48  1  0
 13 49  1  0
 12 46  1  0
 12 47  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  1
 28 69  1  0
 28 70  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
  2 39  1  6
 34 78  1  0
 34 79  1  0
 34 80  1  0
 27 68  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 41  1  0
 35 81  1  0
M  END


  Mrv1652306212102193D          

 81 85  0  0  0  0            999 V2000
   -0.0616   -2.2025   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.4686   -2.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3412   -1.0574   -0.9502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1000   -0.2202   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.8459   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -2.2111    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.1387    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.8390    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.3555   -0.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6549    2.0700    0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7417    1.8584    2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    1.4751   -0.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2260    2.2225    0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1116    3.6928   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    4.2641   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    4.4438    0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1163    4.7613    1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    5.7987   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    3.5878    0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2844    4.2391    0.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0830    3.5633   -0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9771    2.0315    0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291    1.8600    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.3193   -0.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2866    1.5318   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.9409   -0.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6442    3.2078   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.0694   -1.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6599   -0.3672   -0.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7444   -0.3407    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -1.1536   -0.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8875   -1.5136   -2.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6252   -2.2969   -2.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7089   -2.6483   -4.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -3.5236   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -3.1137   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -2.4779   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.5669   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.5636   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.0056   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -2.4000    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    1.3893   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    1.7679    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    2.6769    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    0.9394    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    1.4772   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.4302    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    1.8038   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    2.1109    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    5.4624    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    5.2244    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    3.8821    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    5.6505   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    6.3601   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    6.4475    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    3.5713   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    4.2307    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    5.2932    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    4.0676    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    3.7898   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.4052    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.8179    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    2.2660    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    2.5611   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.8953   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    1.3048   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.1442    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    3.5705   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    1.0735   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.5529   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.1560    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.1783    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.3578    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -2.0828   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.5801   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -0.6077   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.1212   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.3670   -4.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -3.1371   -4.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.7567   -4.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -4.0661   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  6  0  0  0
 20 21  1  0  0  0  0
  9 42  1  6  0  0  0
 21 22  1  0  0  0  0
  3 40  1  1  0  0  0
 16 19  1  0  0  0  0
 19 56  1  6  0  0  0
 10 12  1  0  0  0  0
  9 22  1  0  0  0  0
 22 24  1  0  0  0  0
 29 28  1  0  0  0  0
  4 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 10 19  1  0  0  0  0
  5  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
 29 31  1  0  0  0  0
  7  9  1  0  0  0  0
 16 17  1  1  0  0  0
 14 15  2  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  1  0  0  0
 29  3  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
 13 12  1  0  0  0  0
 33 34  1  0  0  0  0
 10 11  1  1  0  0  0
 26 27  1  0  0  0  0
 14 16  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  1  0  0  0
  7  8  2  0  0  0  0
 10  9  1  0  0  0  0
  5  6  1  0  0  0  0
 16 18  1  0  0  0  0
 33 35  1  1  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  1  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
  2 39  1  6  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 27 68  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  6 41  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1=O)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-16-20-21-22(33)23(34)24-27(5)11-10-18(31)25(2,3)17(27)9-12-28(24,6)30(21,8)19(32)15-26(20,4)13-14-29(16,7)35/h16-17,19-20,24,32-33,35H,9-15H2,1-8H3/t16-,17+,19+,20+,24-,26-,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
ROHXTYWCTZZLBJ-ONCUBWFKSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.496985047458296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6aR,6bS,7S,8aR,11S,12R,12aR,14aR,14bS)-7,11,13-trihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,14-dione

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.325459146

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.758304416031859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099443176657013

> <JCHEM_PKA_STRONGEST_BASIC>
-0.710210261361892

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
136.96750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aR,6bS,7S,8aR,11S,12R,12aR,14aR,14bS)-7,11,13-trihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -0.0616   -2.2025   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.4686   -2.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3412   -1.0574   -0.9502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1000   -0.2202   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.8459   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -2.2111    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.1387    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.8390    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    1.3555   -0.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6549    2.0700    0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7417    1.8584    2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    1.4751   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    2.2225    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    3.6928   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    4.2641   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    4.4438    0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1163    4.7613    1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    5.7987   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    3.5878    0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2844    4.2391    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    3.5633   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    2.0315    0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1119    1.3193   -0.7750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2866    1.5318   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.9409   -0.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6442    3.2078   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.0694   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -0.3672   -0.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7444   -0.3407    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -1.1536   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -1.5136   -2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -2.2969   -2.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7089   -2.6483   -4.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -3.5236   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0647   -2.4779   -3.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -1.5669   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.5636   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.0056   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -2.4000    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    1.3893   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    1.7679    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952    2.6769    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    0.9394    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    1.4772   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    0.4302    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    1.8038   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    2.1109    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    5.4624    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    5.2244    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    3.8821    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    5.6505   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    6.3601   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    6.4475    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    3.5713   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    4.2307    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    5.2932    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    4.0676    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    3.7898   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.4052    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.8179    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    2.2660    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    2.5611   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.8953   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    1.3048   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.1442    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    3.5705   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    1.0735   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.5529   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.1560    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    0.1783    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.3578    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -2.0828   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.5801   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -0.6077   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7793   -2.1212   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.3670   -4.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -3.1371   -4.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.7567   -4.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -4.0661   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 24 25  1  6
 20 21  1  0
  9 42  1  6
 21 22  1  0
  3 40  1  1
 16 19  1  0
 19 56  1  6
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  9 22  1  0
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 29 28  1  0
  4 24  1  0
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 26 28  1  0
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  7  9  1  0
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 14 15  2  0
 13 14  1  0
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 31 32  1  0
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 33  2  1  0
  2  3  1  0
 13 12  1  0
 33 34  1  0
 10 11  1  1
 26 27  1  0
 14 16  1  0
  2  1  1  0
 22 23  1  1
  7  8  2  0
 10  9  1  0
  5  6  1  0
 16 18  1  0
 33 35  1  1
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 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
  2 39  1  6
 34 78  1  0
 34 79  1  0
 34 80  1  0
 27 68  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 41  1  0
 35 81  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      -0.062  -2.203  -2.871  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.356  -1.469  -2.471  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.341  -1.057  -0.950  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.100  -0.220  -0.549  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.975  -0.846  -0.023  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.980  -2.211   0.212  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.255  -0.139   0.299  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.163  -0.839   0.750  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.376   1.355  -0.006  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.655   2.070   0.619  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.742   1.858   2.150  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.940   1.475  -0.044  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.226   2.223   0.283  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.112   3.693  -0.032  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.028   4.264  -0.626  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.882   4.444   0.504  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.116   4.761   1.988  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.798   5.799  -0.244  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.603   3.588   0.198  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.284   4.239   0.654  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.083   3.563  -0.010  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.977   2.031   0.232  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.529   1.860   1.721  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.112   1.319  -0.775  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.287   1.532  -2.271  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.544   1.941  -0.559  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.644   3.208  -1.219  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.704   1.069  -1.049  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.660  -0.367  -0.491  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.744  -0.341   1.058  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.905  -1.154  -0.968  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.888  -1.514  -2.447  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.625  -2.297  -2.832  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.709  -2.648  -4.324  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.645  -3.524  -2.096  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.085  -3.114  -2.283  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.065  -2.478  -3.929  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.818  -1.567  -2.737  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.398  -0.564  -3.083  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.304  -2.006  -0.394  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.873  -2.400   0.574  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.565   1.389  -1.087  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.771   1.768   2.506  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.295   2.677   2.718  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.247   0.939   2.476  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.816   1.477  -1.136  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.085   0.430   0.246  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.040   1.804  -0.321  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.520   2.111   1.330  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.952   5.462   2.105  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.238   5.224   2.447  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.389   3.882   2.574  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.599   5.651  -1.312  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.737   6.360  -0.167  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.017   6.447   0.164  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.551   3.571  -0.904  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.179   4.231   1.742  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.251   5.293   0.362  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.176   4.068   0.345  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.154   3.790  -1.076  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.393   2.405   1.940  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.366   0.818   2.005  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.252   2.266   2.426  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.564   2.561  -2.503  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.123   0.895  -2.577  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.541   1.305  -2.947  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.727   2.144   0.496  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.528   3.571  -1.032  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.722   1.073  -2.145  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.648   1.553  -0.760  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.892   0.156   1.526  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.651   0.178   1.391  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.777  -1.358   1.466  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.996  -2.083  -0.389  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.816  -0.580  -0.754  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.978  -0.608  -3.058  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.779  -2.121  -2.650  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.937  -3.367  -4.618  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.664  -3.137  -4.553  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.622  -1.757  -4.953  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.890  -4.066  -2.381  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   33    3    1   39                                             
CONECT    3   40    4   29    2                                             
CONECT    4   24    3    5                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   41                                                       
CONECT    7    5    9    8                                                  
CONECT    8    7                                                            
CONECT    9   42   22    7   10                                             
CONECT   10   12   19   11    9                                             
CONECT   11   10   43   44   45                                             
CONECT   12   10   13   46   47                                             
CONECT   13   14   12   48   49                                             
CONECT   14   15   13   16                                                  
CONECT   15   14                                                            
CONECT   16   19   17   14   18                                             
CONECT   17   16   50   51   52                                             
CONECT   18   16   53   54   55                                             
CONECT   19   20   16   56   10                                             
CONECT   20   19   21   57   58                                             
CONECT   21   20   22   59   60                                             
CONECT   22   21    9   24   23                                             
CONECT   23   22   61   62   63                                             
CONECT   24   25   22    4   26                                             
CONECT   25   24   64   65   66                                             
CONECT   26   24   28   27   67                                             
CONECT   27   26   68                                                       
CONECT   28   29   26   69   70                                             
CONECT   29   28   31   30    3                                             
CONECT   30   29   71   72   73                                             
CONECT   31   29   32   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32    2   34   35                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -0.0616   -2.2025   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.4686   -2.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3412   -1.0574   -0.9502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1000   -0.2202   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.8459   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -2.2111    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.1387    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(4aR,6aR,6bS,7S,8aR,11S,12R,12aR,14aR,14bS)-7,11,13-trihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,14-dione

Traditional Name

(4aR,6aR,6bS,7S,8aR,11S,12R,12aR,14aR,14bS)-7,11,13-trihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1=O)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-16-20-21-22(33)23(34)24-27(5)11-10-18(31)25(2,3)17(27)9-12-28(24,6)30(21,8)19(32)15-26(20,4)13-14-29(16,7)35/h16-17,19-20,24,32-33,35H,9-15H2,1-8H3/t16-,17+,19+,20+,24-,26-,27+,28-,29+,30-/m1/s1

InChI Key

ROHXTYWCTZZLBJ-ONCUBWFKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Siphonodon celastrineus	JEOL database	Kaweetripob, W., et. al, Phytochem. 96, 404 (2013)

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	3.94	ALOGPS
logP	4.33	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	136.97 m³·mol⁻¹	ChemAxon
Polarizability	55.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kaweetripob, W., et al. (2013). Kaweetripob, W., et. al, Phytochem. 96, 404 (2013). Phytochem..

Showing NP-Card for 12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione (NP0042730)

MOL for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

3D MOL for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

3D SDF for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

3D-SDF for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

PDB for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

3D PDB for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

SMILES for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

INCHI for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

Structure for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)

3D Structure for NP0042730 (12,15alpha,20beta-trihydroxyurs-12-ene-3,11-dione)