NP-MRD: Showing NP-Card for kadsuphilol F (NP0033092)

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Record Information

Version

2.0

Created at

2021-06-19 23:44:07 UTC

Updated at

2021-06-30 00:02:40 UTC

NP-MRD ID

NP0033092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadsuphilol F

Provided By

JEOL Database JEOL Logo

Description

kadsuphilol F is found in Kadsura philippinensis. kadsuphilol F was first documented in 2007 (Shen, Y. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101443D          

 79 84  0  0  0  0            999 V2000
    2.7035   -4.4373    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -4.8137    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    0.3760    2.3669    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    2.2088    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.7914    3.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.8744    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -5.0919   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -3.9542   -4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  1  0
  8  9  1  0
 14 15  1  0
  9 19  1  0
 15 16  1  0
 19 27  1  0
 11 12  1  0
 19 17  1  6
 12 13  1  0
 17 18  2  0
 17 14  1  0
 38 39  1  0
 26 28  1  0
 28 29  1  0
 14 11  2  0
 40 42  1  1
 27 26  2  0
  8  7  1  0
 11 10  1  0
 40 41  1  0
 10  9  2  0
 23 24  1  0
 32 33  2  0
 28 38  1  0
 33 34  1  0
 26 25  1  0
 34 35  2  0
 25 24  2  0
 35 36  1  0
 38 40  1  0
 36 37  2  0
 37 32  1  0
 23 22  2  0
 32 30  1  0
 24 43  1  0
 30 31  2  0
 29 30  1  0
 43 44  1  0
 44 45  1  0
  5  3  1  0
 45 23  1  0
  5  6  2  0
 22 27  1  0
  3  2  2  0
 22 21  1  0
  3  4  1  0
 40  8  1  0
  2  1  1  0
  7  5  1  0
 28 64  1  6
 38 70  1  1
  8 53  1  1
 25 63  1  0
 10 54  1  0
 44 78  1  0
 44 79  1  0
 20 61  1  0
 20 62  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 42 77  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
  2 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652306202101443D          

 79 84  0  0  0  0            999 V2000
    2.7035   -4.4373    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -4.8137    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -4.0468    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -4.5357    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.6790    3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.3895    4.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -1.8030    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -0.4175    2.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5140    0.2776    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.2492    2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    1.9880    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    2.7402    3.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    3.6369    3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.9294    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    2.6825    0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065    2.1479   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    1.0259    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    1.2121   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.1464    0.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1711   -1.2818    0.9780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1941   -2.1492   -0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.9232   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -2.6751   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -2.3579   -2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -1.3014   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.5135   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.8339   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    0.5975   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1523    1.8123   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    2.6012   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    2.3995   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    3.7574   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    4.4250    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    5.5019    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    5.9185   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    5.2663   -1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    4.1903   -1.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    0.2024    0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5093   -1.1159    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.2836    2.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0627    1.7459    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -0.2895    3.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -3.1960   -3.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -4.0542   -3.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0522   -3.7522   -2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -4.9963    3.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -3.3706    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -4.6966    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -5.8258    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -4.2885    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -5.6228    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -4.0818    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.4112    3.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    1.5465    3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918    4.1474    4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7759    3.0970    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    4.4032    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    1.0651   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    2.4132   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    2.6123   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.9062    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.9099    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.0922   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.8033   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    4.1282    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    6.0191    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    6.7560   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    5.5909   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    3.6732   -2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.9586    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.9868    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.0892   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.2759    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    2.3669    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    2.2088    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.7914    3.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.8744    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -5.0919   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -3.9542   -4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
  9 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 27  1  0  0  0  0
 11 12  1  0  0  0  0
 19 17  1  6  0  0  0
 12 13  1  0  0  0  0
 17 18  2  0  0  0  0
 17 14  1  0  0  0  0
 38 39  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 11  2  0  0  0  0
 40 42  1  1  0  0  0
 27 26  2  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 40 41  1  0  0  0  0
 10  9  2  0  0  0  0
 23 24  1  0  0  0  0
 32 33  2  0  0  0  0
 28 38  1  0  0  0  0
 33 34  1  0  0  0  0
 26 25  1  0  0  0  0
 34 35  2  0  0  0  0
 25 24  2  0  0  0  0
 35 36  1  0  0  0  0
 38 40  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 23 22  2  0  0  0  0
 32 30  1  0  0  0  0
 24 43  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5  3  1  0  0  0  0
 45 23  1  0  0  0  0
  5  6  2  0  0  0  0
 22 27  1  0  0  0  0
  3  2  2  0  0  0  0
 22 21  1  0  0  0  0
  3  4  1  0  0  0  0
 40  8  1  0  0  0  0
  2  1  1  0  0  0  0
  7  5  1  0  0  0  0
 28 64  1  6  0  0  0
 38 70  1  1  0  0  0
  8 53  1  1  0  0  0
 25 63  1  0  0  0  0
 10 54  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 42 77  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
  2 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  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
M  END
> <DATABASE_ID>
NP0033092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(=O)[C@@]22C3=C(C([H])=C4OC([H])([H])OC4=C3OC2([H])[H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O11/c1-7-17(2)31(36)45-30-21-14-22(39-5)27(40-6)29(35)34(21)15-41-28-24(34)20(13-23-26(28)43-16-42-23)25(18(3)33(30,4)38)44-32(37)19-11-9-8-10-12-19/h7-14,18,25,30,38H,15-16H2,1-6H3/b17-7-/t18-,25-,30+,33-,34+/m0/s1

> <INCHI_KEY>
GJFVFQBZXOSDTN-SVBBCQFYSA-N

> <FORMULA>
C34H34O11

> <MOLECULAR_WEIGHT>
618.635

> <EXACT_MASS>
618.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.033854929445226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,12S,13S,14S,15R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4,9,11(21),16,18-pentaen-12-yl benzoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.137430615333334

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64433197876366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.391769192488775

> <JCHEM_POLAR_SURFACE_AREA>
136.05

> <JCHEM_REFRACTIVITY>
162.51170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12S,13S,14S,15R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4,9,11(21),16,18-pentaen-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    2.7035   -4.4373    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -4.8137    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -4.0468    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -4.5357    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.6790    3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.3895    4.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -1.8030    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -0.4175    2.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5140    0.2776    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.2492    2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    1.9880    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    2.7402    3.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    3.6369    3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.9294    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    2.6825    0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065    2.1479   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    1.0259    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    1.2121   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.1464    0.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1711   -1.2818    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.1492   -0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.9232   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -2.6751   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -2.3579   -2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -1.3014   -1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.5135   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.8339   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    0.5975   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1523    1.8123   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    2.6012   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5093   -1.1159    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0966   -0.2895    3.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4461   -4.6966    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -5.8258    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -4.2885    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -5.6228    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -4.0818    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.4112    3.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    1.5465    3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7759    3.0970    2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    4.4032    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4975    2.6123   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1906   -0.9099    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.0922   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.8033   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    4.1282    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    6.0191    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    6.7560   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    5.5909   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    3.6732   -2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.9586    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.9868    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.0892   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.2759    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    2.3669    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    2.2088    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    1.7914    3.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.8744    3.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -5.0919   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -3.9542   -4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
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  8  9  1  0
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  2 49  1  0
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  1 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.704  -4.437   3.085  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.339  -4.814   2.596  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.232  -4.047   2.573  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.077  -4.536   2.038  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.245  -2.679   3.143  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.686  -2.389   4.245  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.285  -1.803   2.254  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.291  -0.418   2.654  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.514   0.278   2.063  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.126   1.249   2.772  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.287   1.988   2.316  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.796   2.740   3.349  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.872   3.637   3.112  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.709   1.929   1.032  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.777   2.683   0.575  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.506   2.148  -0.525  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.923   1.026   0.110  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.964   1.212  -1.108  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.137  -0.146   0.749  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.171  -1.282   0.978  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.194  -2.149  -0.173  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.987  -1.923  -0.773  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.486  -2.675  -1.799  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.264  -2.358  -2.326  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.491  -1.301  -1.845  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.001  -0.514  -0.774  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.268  -0.834  -0.264  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.892   0.598  -0.245  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.152   1.812  -0.030  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.009   2.601  -1.132  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.482   2.400  -2.239  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.864   3.757  -0.828  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.807   4.425   0.399  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.660   5.502   0.648  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.563   5.918  -0.332  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.609   5.266  -1.563  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.757   4.190  -1.815  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.744   0.202   0.999  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.509  -1.116   0.750  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.107   0.284   2.427  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.063   1.746   2.914  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.097  -0.290   3.328  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.099  -3.196  -3.334  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.060  -4.054  -3.399  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.052  -3.752  -2.398  0.00  0.00           O+0
HETATM   46  H   UNK     0       2.940  -4.996   3.996  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.815  -3.371   3.293  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.446  -4.697   2.324  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.274  -5.826   2.199  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.893  -4.289   2.725  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.082  -5.623   1.904  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.288  -4.082   1.067  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.464  -0.411   3.742  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.745   1.547   3.749  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.092   4.147   4.054  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.776   3.097   2.814  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.595   4.403   2.381  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.646   1.065  -0.438  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.026   2.413  -1.471  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.497   2.612  -0.521  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.925  -1.906   1.847  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.191  -0.910   1.134  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.456  -1.092  -2.300  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.642   0.803  -1.023  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.095   4.128   1.160  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.619   6.019   1.603  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.228   6.756  -0.137  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.311   5.591  -2.327  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.805   3.673  -2.772  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.545   0.959   1.021  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.850  -1.987   0.763  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.017  -1.089  -0.221  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.293  -1.276   1.497  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.376   2.367   2.345  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.056   2.209   2.865  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.769   1.791   3.970  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.660  -0.874   3.982  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.733  -5.092  -3.266  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.516  -3.954  -4.390  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   50   51   52                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   40   53                                             
CONECT    9    8   19   10                                                  
CONECT   10   11    9   54                                                  
CONECT   11   12   14   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   55   56   57                                             
CONECT   14   15   17   11                                                  
CONECT   15   14   16                                                       
CONECT   16   15   58   59   60                                             
CONECT   17   19   18   14                                                  
CONECT   18   17                                                            
CONECT   19   20    9   27   17                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   22                                                       
CONECT   22   23   27   21                                                  
CONECT   23   24   22   45                                                  
CONECT   24   23   25   43                                                  
CONECT   25   26   24   63                                                  
CONECT   26   28   27   25                                                  
CONECT   27   19   26   22                                                  
CONECT   28   26   29   38   64                                             
CONECT   29   28   30                                                       
CONECT   30   32   31   29                                                  
CONECT   31   30                                                            
CONECT   32   33   37   30                                                  
CONECT   33   32   34   65                                                  
CONECT   34   33   35   66                                                  
CONECT   35   34   36   67                                                  
CONECT   36   35   37   68                                                  
CONECT   37   36   32   69                                                  
CONECT   38   39   28   40   70                                             
CONECT   39   38   71   72   73                                             
CONECT   40   42   41   38    8                                             
CONECT   41   40   74   75   76                                             
CONECT   42   40   77                                                       
CONECT   43   24   44                                                       
CONECT   44   43   45   78   79                                             
CONECT   45   44   23                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   25                                                            
CONECT   64   28                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   39                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   44                                                            
CONECT   79   44                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
    2.7035   -4.4373    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -4.8137    2.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -4.0468    2.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -4.5357    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.6790    3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -2.3895    4.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -1.8030    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -0.4175    2.6542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5140    0.2776    2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.2492    2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    1.9880    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    2.7402    3.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    3.6369    3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.9294    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    2.6825    0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065    2.1479   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    1.0259    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1369   -0.1464    0.7494 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄O₁₁

Average Mass

618.6350 Da

Monoisotopic Mass

618.21011 Da

IUPAC Name

(1R,12S,13S,14S,15R)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4,9,11(21),16,18-pentaen-12-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(=O)[C@@]22C3=C(C([H])=C4OC([H])([H])OC4=C3OC2([H])[H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H34O11/c1-7-17(2)31(36)45-30-21-14-22(39-5)27(40-6)29(35)34(21)15-41-28-24(34)20(13-23-26(28)43-16-42-23)25(18(3)33(30,4)38)44-32(37)19-11-9-8-10-12-19/h7-14,18,25,30,38H,15-16H2,1-6H3/b17-7-/t18-,25-,30+,33-,34+/m0/s1

InChI Key

GJFVFQBZXOSDTN-SVBBCQFYSA-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
Kadsura philippinensis	JEOL database	Shen, Y. -C., et al, J. Nat. Prod. 70, 1139 (2007)

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	3.65	ALOGPS
logP	4.14	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	136.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.51 m³·mol⁻¹	ChemAxon
Polarizability	62.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Shen, Y. -C., et al. (2007). Shen, Y. -C., et al, J. Nat. Prod. 70, 1139 (2007). J. Nat. Prod..

Showing NP-Card for kadsuphilol F (NP0033092)

MOL for NP0033092 (kadsuphilol F)

3D MOL for NP0033092 (kadsuphilol F)

3D SDF for NP0033092 (kadsuphilol F)

3D-SDF for NP0033092 (kadsuphilol F)

PDB for NP0033092 (kadsuphilol F)

3D PDB for NP0033092 (kadsuphilol F)

SMILES for NP0033092 (kadsuphilol F)

INCHI for NP0033092 (kadsuphilol F)

Structure for NP0033092 (kadsuphilol F)

3D Structure for NP0033092 (kadsuphilol F)