Np mrd loader

Showing NP-Card for erythrophlesin E (NP0039635)

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Record Information
Version2.0
Created at2021-06-20 22:00:34 UTC
Updated at2021-06-30 00:13:05 UTC
NP-MRD IDNP0039635
Secondary Accession NumbersNone
Natural Product Identification
Common Nameerythrophlesin E
Provided ByJEOL DatabaseJEOL Logo
Description erythrophlesin E is found in Erythrophleum fordii. erythrophlesin E was first documented in 2010 (Du, D., et al.). Based on a literature review very few articles have been published on (5alpha,8beta,10beta,14alpha)-16-[[(5alpha,8beta,10beta,14alpha)-16-[(2-Hydroxyethyl)amino]-6,16,19-trioxo-7beta-hydroxy-19-methoxycassa-13(15)-ene-3beta-yl]oxy]-6,16-dioxo-7beta-hydroxycassa-13(15)-ene-19-oic acid methyl ester.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0039635 (erythrophlesin E)


  Mrv1652306212100003D          

120125  0  0  0  0            999 V2000
    7.4691   -5.6927    2.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382   -5.1896    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -3.9318    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -3.2941    2.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -3.4618   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1727   -3.4964   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -4.4640   -1.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3914   -4.3651   -0.9223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8687   -2.9553   -1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5737   -1.8587   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0988   -1.9988    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -0.4223   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6670   -0.1542   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3376    1.2335   -1.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0197    2.2764   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    3.2406    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    3.4755    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    4.5962    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    2.3069    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    2.3958    0.5411 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3407    2.7229   -0.6572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9954    1.4985    0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.4626    1.3163   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8015    0.5043   -1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9111    2.6063   -0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8484    3.1515   -1.9254 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.6434    1.0092    1.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3384    0.1998    2.4191 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3123   -1.0785    2.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.1786    1.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6513    1.1497    1.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1212    1.2995    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5645   -0.9847    1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480   -2.2541    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    2.1480   -0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1317    2.5518   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    0.7177   -0.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4542    0.5136   -0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1257   -2.0302   -0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0039635 (erythrophlesin E)

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
    7.4691   -5.6927    2.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382   -5.1896    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -3.9318    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -3.2941    2.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -3.4618   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1727   -3.4964   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -4.4640   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -4.3651   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -2.9553   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -1.8587   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0988   -1.9988    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -0.4223   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6670   -0.1542   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.2335   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.2764   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    3.2406    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4808    4.5962    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0039635 (erythrophlesin E)


  Mrv1652306212100003D          

120125  0  0  0  0            999 V2000
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    6.4869   -5.7773    3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441   -4.5250   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8779   -2.9626   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -3.0543   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -5.4975   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795   -4.2837   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -4.6886    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -5.0643   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -2.7345   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -2.9533   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -1.7519    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -1.3517    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -3.0217    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.3895   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -0.8916   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -0.2441    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    1.3604   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    1.3198   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    3.9811    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    3.2779    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    1.8301   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    3.5389   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    2.8790   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    3.6291   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -0.6307   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    0.4925   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.1647   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223    2.7044    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506    1.5570   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    3.2165   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7827    3.5634    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3620    2.9790   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9386    0.0311    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6874    3.1664   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6429    2.7185   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6640    4.2299   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4567    1.8043   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9773    3.2058   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5043    3.3173   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2619   -0.1624    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197    0.9367    3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495   -1.5978    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    2.0149    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.2780    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.2473    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    0.4987    3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -2.1374    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -2.8294    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -2.7993    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    2.8617    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    3.4948   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121    2.7103   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    1.7951   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.6750    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    0.6712   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270    0.9940    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -1.8000   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0039635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H63NO12/c1-22-24(20-29(47)45-18-19-46)10-12-27-31(22)34(50)36(52)38-42(27,4)17-14-28(44(38,6)40(54)56-8)57-30(48)21-25-11-13-26-32(23(25)2)33(49)35(51)37-41(26,3)15-9-16-43(37,5)39(53)55-7/h20-23,26-28,31-34,37-38,46,49-50H,9-19H2,1-8H3,(H,45,47)/b24-20+,25-21+/t22-,23-,26-,27-,28-,31-,32-,33+,34+,37+,38+,41+,42+,43-,44-/m0/s1

> <INCHI_KEY>
UAFQYOMYWQRHQW-VYCZLZMNSA-N

> <FORMULA>
C44H63NO12

> <MOLECULAR_WEIGHT>
797.983

> <EXACT_MASS>
797.435026473

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
87.74048209126104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.047983320999999

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.422265021639976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.823516792577866

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08743518337888234

> <JCHEM_POLAR_SURFACE_AREA>
202.82999999999998

> <JCHEM_REFRACTIVITY>
208.75030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0039635 (erythrophlesin E)

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
    7.4691   -5.6927    2.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3382   -5.1896    1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -3.9318    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -3.2941    2.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -3.4618   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1727   -3.4964   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -4.4640   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -4.3651   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -2.9553   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -1.8587   -0.3452 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0988   -1.9988    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -0.4223   -0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6670   -0.1542   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.2335   -1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.2764   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    3.2406    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    3.4755    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    4.5962    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    2.3069    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    2.3958    0.5411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8255    2.6133   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    2.7229   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    1.4985    0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9994    0.3166   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4891    1.8550    0.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3809    2.3305   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8012    2.6857   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4372    1.5260    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5855    0.9198    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4626    1.3163   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8015    0.5043   -1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9111    2.6063   -0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8484    3.1515   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2945    2.8710   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6084    3.5922   -0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434    1.0092    1.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7647    1.9974    2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1787    0.6822    1.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3384    0.1998    2.4191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9009   -0.9988    2.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -0.0179    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123   -1.0785    2.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.1786    1.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6513    1.1497    1.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1212    1.2995    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.1362    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -0.3823   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -0.9847    1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0039635 (erythrophlesin E)

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       7.469  -5.693   2.549  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.338  -5.190   1.218  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.809  -3.932   1.145  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.449  -3.294   2.123  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.724  -3.462  -0.319  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.173  -3.496  -0.879  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.892  -4.464  -1.159  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.391  -4.365  -0.922  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.869  -2.955  -1.187  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.574  -1.859  -0.345  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.099  -1.999   1.121  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.192  -0.422  -0.909  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.154  -0.958  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.338   1.234  -1.498  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.020   2.276  -0.651  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.409   3.241   0.067  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.959   3.475   0.227  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.481   4.596   0.308  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.290   2.307   0.364  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.137   2.396   0.541  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.825   2.613  -0.809  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.341   2.723  -0.657  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.995   1.498   0.031  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.999   0.317  -0.970  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.489   1.855   0.459  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.381   2.330  -0.712  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.801   2.686  -0.272  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.437   1.526   0.452  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.585   0.920   0.089  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.463   1.316  -1.037  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.802   0.504  -1.887  0.00  0.00           O+0
HETATM   32  N   UNK     0     -10.911   2.606  -0.962  0.00  0.00           N+0
HETATM   33  C   UNK     0     -11.848   3.151  -1.925  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.294   2.871  -1.521  0.00  0.00           C+0
HETATM   35  O   UNK     0     -13.608   3.592  -0.328  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.643   1.009   1.645  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.765   1.997   2.813  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.179   0.682   1.224  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.338   0.200   2.419  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.901  -0.999   2.941  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.881  -0.018   2.014  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.312  -1.079   2.264  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.212   1.179   1.350  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.651   1.150   1.317  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.121   1.300   2.776  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.066  -0.136   0.697  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.046  -0.382  -0.502  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.565  -0.985   1.637  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.148  -2.254   1.134  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.537   2.148  -0.628  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.132   2.552  -1.984  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.933   0.718  -0.143  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.454   0.514  -0.164  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.072   1.460   0.703  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.861  -0.909   0.225  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.820  -1.086   0.976  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.126  -2.030  -0.507  0.00  0.00           C+0
HETATM   58  H   UNK     0       7.912  -6.691   2.491  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.133  -5.053   3.138  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.487  -5.777   3.024  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.544  -4.525  -0.962  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.878  -2.963  -0.234  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.226  -3.054  -1.880  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.207  -5.497  -0.971  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.080  -4.284  -2.227  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.148  -4.689   0.095  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.878  -5.064  -1.594  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.997  -2.735  -2.256  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.789  -2.953  -0.996  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.040  -1.752   1.233  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.657  -1.352   1.804  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.186  -3.022   1.492  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.538  -0.390  -1.953  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.172  -0.892  -1.599  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.225  -0.244   0.039  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.254   1.360  -1.548  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.681   1.320  -2.536  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.000   3.981   0.598  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.357   3.278   1.161  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.551   1.830  -1.521  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.453   3.539  -1.265  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.772   2.879  -1.653  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.562   3.629  -0.078  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.287  -0.631  -0.506  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.687   0.493  -1.802  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.032   0.165  -1.444  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.422   2.704   1.154  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.451   1.557  -1.484  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.945   3.216  -1.186  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.783   3.563   0.385  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.362   2.979  -1.164  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.939   0.031   0.604  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.687   3.166  -0.150  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.643   2.719  -2.910  0.00  0.00           H+0
HETATM   95  H   UNK     0     -11.664   4.230  -1.965  0.00  0.00           H+0
HETATM   96  H   UNK     0     -13.457   1.804  -1.336  0.00  0.00           H+0
HETATM   97  H   UNK     0     -13.977   3.206  -2.308  0.00  0.00           H+0
HETATM   98  H   UNK     0     -14.504   3.317  -0.067  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.100   0.070   1.988  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.408   1.549   3.746  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.196   2.916   2.643  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.811   2.280   2.980  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.262  -0.162   0.524  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.320   0.937   3.228  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.149  -1.598   3.134  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.440   2.015   2.033  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.025   1.278   2.809  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.444   2.247   3.223  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.483   0.499   3.430  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.631  -2.137   0.375  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.266  -2.829   1.967  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.005  -2.799   0.727  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.938   2.862   0.106  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.699   3.495  -2.337  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.212   2.710  -1.906  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.962   1.795  -2.756  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.610   0.675   0.908  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.863   0.671  -1.167  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.827   0.994   1.121  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.327  -1.800  -1.568  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   57    3    6    7                                             
CONECT    6    5   61   62   63                                             
CONECT    7    8    5   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9   10    8   68   69                                             
CONECT   10   12   11    9   57                                             
CONECT   11   10   70   71   72                                             
CONECT   12   10   52   13   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   15   13   76   77                                             
CONECT   15   50   14   16                                                  
CONECT   16   17   15   78                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   21   44   19   79                                             
CONECT   21   20   22   80   81                                             
CONECT   22   21   23   82   83                                             
CONECT   23   43   25   22   24                                             
CONECT   24   23   84   85   86                                             
CONECT   25   23   38   26   87                                             
CONECT   26   25   27   88   89                                             
CONECT   27   28   26   90   91                                             
CONECT   28   29   36   27                                                  
CONECT   29   30   28   92                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   33   30   93                                                  
CONECT   33   32   34   94   95                                             
CONECT   34   33   35   96   97                                             
CONECT   35   34   98                                                       
CONECT   36   28   38   37   99                                             
CONECT   37   36  100  101  102                                             
CONECT   38   39   25   36  103                                             
CONECT   39   41   38   40  104                                             
CONECT   40   39  105                                                       
CONECT   41   43   39   42                                                  
CONECT   42   41                                                            
CONECT   43   23   41   44  106                                             
CONECT   44   20   43   46   45                                             
CONECT   45   44  107  108  109                                             
CONECT   46   44   48   47                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48  110  111  112                                             
CONECT   50   51   52   15  113                                             
CONECT   51   50  114  115  116                                             
CONECT   52   53   12  117   50                                             
CONECT   53   55   52   54  118                                             
CONECT   54   53  119                                                       
CONECT   55   57   53   56                                                  
CONECT   56   55                                                            
CONECT   57   55    5   10  120                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   16                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   29                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   43                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   57                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  250    0
END
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3D PDB for NP0039635 (erythrophlesin E)

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SMILES for NP0039635 (erythrophlesin E)
[H]OC([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H]
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INCHI for NP0039635 (erythrophlesin E)
InChI=1S/C44H63NO12/c1-22-24(20-29(47)45-18-19-46)10-12-27-31(22)34(50)36(52)38-42(27,4)17-14-28(44(38,6)40(54)56-8)57-30(48)21-25-11-13-26-32(23(25)2)33(49)35(51)37-41(26,3)15-9-16-43(37,5)39(53)55-7/h20-23,26-28,31-34,37-38,46,49-50H,9-19H2,1-8H3,(H,45,47)/b24-20+,25-21+/t22-,23-,26-,27-,28-,31-,32-,33+,34+,37+,38+,41+,42+,43-,44-/m0/s1
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Synonyms
ValueSource
(5a,8b,10b,14a)-16-[[(5a,8b,10b,14a)-16-[(2-Hydroxyethyl)amino]-6,16,19-trioxo-7b-hydroxy-19-methoxycassa-13(15)-ene-3b-yl]oxy]-6,16-dioxo-7b-hydroxycassa-13(15)-ene-19-Oate methyl esterGenerator
(5a,8b,10b,14a)-16-[[(5a,8b,10b,14a)-16-[(2-Hydroxyethyl)amino]-6,16,19-trioxo-7b-hydroxy-19-methoxycassa-13(15)-ene-3b-yl]oxy]-6,16-dioxo-7b-hydroxycassa-13(15)-ene-19-Oic acid methyl esterGenerator
(5alpha,8beta,10beta,14alpha)-16-[[(5alpha,8beta,10beta,14alpha)-16-[(2-Hydroxyethyl)amino]-6,16,19-trioxo-7beta-hydroxy-19-methoxycassa-13(15)-ene-3beta-yl]oxy]-6,16-dioxo-7beta-hydroxycassa-13(15)-ene-19-Oate methyl esterGenerator
(5Α,8β,10β,14α)-16-[[(5α,8β,10β,14α)-16-[(2-hydroxyethyl)amino]-6,16,19-trioxo-7β-hydroxy-19-methoxycassa-13(15)-ene-3β-yl]oxy]-6,16-dioxo-7β-hydroxycassa-13(15)-ene-19-Oate methyl esterGenerator
(5Α,8β,10β,14α)-16-[[(5α,8β,10β,14α)-16-[(2-hydroxyethyl)amino]-6,16,19-trioxo-7β-hydroxy-19-methoxycassa-13(15)-ene-3β-yl]oxy]-6,16-dioxo-7β-hydroxycassa-13(15)-ene-19-Oic acid methyl esterGenerator
Chemical FormulaC44H63NO12
Average Mass797.9830 Da
Monoisotopic Mass797.43503 Da
IUPAC Namemethyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-tetradecahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate
Traditional Namemethyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-({2-[(1R,2E,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-(methoxycarbonyl)-1,4b,8-trimethyl-9-oxo-decahydrophenanthren-2-ylidene]acetyl}oxy)-9-hydroxy-7-{[(2-hydroxyethyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C44H63NO12/c1-22-24(20-29(47)45-18-19-46)10-12-27-31(22)34(50)36(52)38-42(27,4)17-14-28(44(38,6)40(54)56-8)57-30(48)21-25-11-13-26-32(23(25)2)33(49)35(51)37-41(26,3)15-9-16-43(37,5)39(53)55-7/h20-23,26-28,31-34,37-38,46,49-50H,9-19H2,1-8H3,(H,45,47)/b24-20+,25-21+/t22-,23-,26-,27-,28-,31-,32-,33+,34+,37+,38+,41+,42+,43-,44-/m0/s1
InChI KeyUAFQYOMYWQRHQW-VYCZLZMNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Erythrophleum fordiiJEOL database
    • Du, D., et al, Phytochem. 71, 1749 (2010)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.04ALOGPS
logP4.05ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.82ChemAxon
pKa (Strongest Basic)-0.087ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area202.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity208.75 m³·mol⁻¹ChemAxon
Polarizability87.74 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49780034  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Du, D., et al. (2010). Du, D., et al, Phytochem. 71, 1749 (2010). Phytochem..