ITCMDBv1
IngredientID 18869

Eupacunolin

C22H28O8

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18869
Core Entity Id
24152
Source Entity Count
1
Preferred Name
Eupacunolin
Name En
Pubchem Id
5281450
Smiles Canonical
CC=C(C)C(=O)OC1C=C(C(CC(C(=CC2C1C(=C)C(=O)O2)CO)OC(=O)C)O)C
Molecular Formula
C22H28O8
Molecular Weight
420.4580
Inchikey
ZFUOPNBNUOUKMM-NDSOHZTDSA-N
Inchi
InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6-,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O)/C
Cas Id
Ob Score
Mol Logp
1.5235
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.3040
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Eupacunolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupacunolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupacunolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3AR,4S,7S,9S,11as)-9-(acetyloxy)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2Z)-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3AR,4S,7S,9S,11as)-9-(acetyloxy)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
79491-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
79491-59-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09428
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09428
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4924
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4924
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-2-methylbut-2-enoate((3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (Z)-2-methylbut-2-enoate(3AR,4S,7S,9S,11as)-9-(acetyloxy)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2Z)-2-methylbut-2-enoic acid(3AR,4S,7S,9S,11as)-9-(acetyloxy)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid79491-59-1C09428CHEBI:4924[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026115
Tcmid
7553
Tcm Id
226064445
Pub Chem
5281450
Tcmbank
TCMBANKIN003037

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6-,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1
Mol Wt
420.4580000000002
Smiles
CC=C(C)C(=O)OC1C=C(C(CC(C(=CC2C1C(=C)C(=O)O2)CO)OC(=O)C)O)C
Mol Log P
1.5235
In Ch Ikey
ZFUOPNBNUOUKMM-NDSOHZTDSA-N
Num Hdonors
2
Drug Likeness
0.304
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)O)/C
Canonical Smiles
CC=C(C)C(=O)OC1C=C(C(CC(C(=CC2C1C(=C)C(=O)O2)CO)OC(=O)C)O)C
Herb Alias Names
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate79491-59-1((3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (E)-2-methylbut-2-enoate((3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) (Z)-2-methylbut-2-enoate(3AR,4S,7S,9S,11as)-9-(acetyloxy)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,9H,11ah-cyclodeca(b)furan-4-yl (2Z)-2-methylbut-2-enoic acid(3AR,4S,7S,9S,11as)-9-(acetyloxy)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoateC09428CHEBI:4924
Molecular Weight
420.5 g/mol
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
4