CNP0337795.1

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3S,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
1.74
Annotation Level
★ ★ ★ ★ ☆
Mol. Weight
1838.79858
Mol. Formula
C85H130O43

Organisms (1)

Representations

Molecular details

COCONUT id
CNP0337795.1
Name
-
IUPAC name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3S,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
InChI
InChI=1S/C85H130O43/c1-32-49(94)55(100)61(106)73(115-32)124-66-41(26-87)118-71(63(108)58(66)103)113-29-43-53(98)56(101)62(107)75(121-43)128-79(111)85-21-19-80(3,4)24-36(85)35-11-13-46-81(5)17-16-47(82(6,31-89)45(81)15-18-84(46,8)83(35,7)20-22-85)122-77-69(51(96)39(92)28-112-77)127-76-65(110)68(50(95)33(2)116-76)126-72-60(105)54(99)44(30-114-72)120-74-64(109)59(104)67(42(27-88)119-74)125-78-70(57(102)52(97)40(25-86)117-78)123-48(93)14-10-34-9-12-37(90)38(91)23-34/h9-12,14,23,32-33,36,39-47,49-78,86-92,94-110H,13,15-22,24-31H2,1-8H3/b14-10+/t32-,33-,36-,39+,40+,41+,42+,43+,44+,45+,46+,47-,49-,50-,51-,52+,53+,54+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70+,71+,72-,73-,74-,75-,76-,77+,78-,81-,82-,83+,84+,85-/m0/s1
InChIKey
IYJZBLFQBZWZBG-PIHUDDLVSA-N
Canonical SMILES (RDKit)
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@H]8OC[C@@H](O)[C@H](O)[C@@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11OC(=O)/C=C/C%11=CC=C(O)C(O)=C%11)[C@@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
Murcko Framework
O1CCCCC1OC2COC(OCC3OC(OCC45CCCCC5C6=CCC7C(CCC8CC(OC9OCCCC9OC%10OCCC(OC%11OCC(OC%12OCC(OC%13OCCCC%13OCC=Cc%14ccccc%14)CC%12)CC%11)C%10)CCC87)C6CC4)CCC3)CC2
Synonyms
  • Clematibetoside A

Chemical classification

NP Classification

References

Citations

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KNApSaCK

KNApSAcK-3D is a database that expands on the original KNApSAcK metabolite database by incorporating 3D structural information. The 3D structures were meticulously generated using computational methods, ensuring their accuracy and potential for further research. These structures provide a valuable resource for researchers to investigate potential interactions between metabolites and proteins, estimate biological activities, and potentially uncover novel insights in various fields of study. The database is accessible through the KNApSAcK Family website.

10.71606/coconut.cnpc0023

Parent (Without stereo definitions)

Molecular Properties

  • Mol. Formula : C85H130O43
  • Mol. Weight 1838.79858
  • Total atom number : 258
  • Heavy atom number : 128
  • Aromatic Ring Count : 1
  • Rotatable Bond count : 24
  • Minimal number of rings : 14
  • Formal Charge : 258
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.74
  • Alogp : -6.76
  • TopoPSA : 676.57
  • Fsp3 : 0.86
  • Hydrogen Bond Acceptor Count : 43
  • Hydrogen Bond Donor Count : 24
  • Lipinski Hydrogen Bond Acceptor Count : 43
  • Lipinski Hydrogen Bond Donor Count : 24
  • Lipinski RO5 Violations : 3
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