ITCMDBv1
IngredientID 26419

Mezerein

C38H38O10

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Herb: 5Ingredient: 1Target: 3Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26419
Core Entity Id
32555
Source Entity Count
1
Preferred Name
Mezerein
Name En
Pubchem Id
134688330
Smiles Canonical
CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8
Molecular Formula
C38H38O10
Molecular Weight
654.7120
Inchikey
DLEDLHFNQDHEOJ-UDTOXTEMSA-N
Inchi
InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8
Cas Id
34807-41-5
Ob Score
Mol Logp
3.1242
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.1340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mezerein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mezerein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mezerein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mezerein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mezerein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
34807-41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
34807-41-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040758065
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040758065
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0129796
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0129796
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3025673
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3025673
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12.beta.(E,E)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12.beta.(E,E)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7466
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7466
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

34807-41-5AKOS040758065CS-0129796DTXSID3025673Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12.beta.(E,E)]-HY-N7466[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate

Cross References

Trusted external identifiers retained for this final record.

Cas
34807-41-5
Herb
HBIN035480
Tcmid
14818
Sym Map
SMIT25447
Tcm Id
23252232532665
Pub Chem
13468833024832075
Tcmbank
TCMBANKIN023002
Etcm Ingredient
Mezerein
Itcmdb Generated
ITX-INGREDIENT-230D0E1539B9ITX-INGREDIENT-2EA038AF7A43

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1
Mol Wt
654.7120000000002
Cas Id
34807-41-5
Smiles
CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8
Mol Log P
3.124200000000003
Version
v2
In Ch Ikey
DLEDLHFNQDHEOJ-UDTOXTEMSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.134
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8
Canonical Smiles
CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8
Herb Alias Names
34807-41-5[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoateDTXSID3025673HY-N7466AKOS040758065Daphnetoxin, 12-[(1-oxo-5-phenyl-2,4-pentadienyl)oxy]-, [12.beta.(E,E)]-CS-0129796
Molecular Weight
654.250
Molecular Weight
654.7
Molecular Formula
C38H38O10
Molecular Formula
C38H38O10
Molecular Formula
C38H38O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.134