ITCMDBv1
IngredientID 25874

Meratin

C27H30O17

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25874
Core Entity Id
31950
Source Entity Count
1
Preferred Name
Meratin
Name En
Pubchem Id
122361330
Smiles Canonical
c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])( C([H])([H])[H])[C@@]4([H])O[H])O3)C5=O)c5c(O[H])c1[H]
Molecular Formula
C27H30O17
Molecular Weight
626.5200
Inchikey
UTECWQIXBMWRRR-LMGQGNMHSA-N
Inchi
InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2/t14?,15-,17+,19?,20-,21+,22-,24-,26?,27+/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@H](C([C@H](C(O5)CO)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.7147
Num H Donors
11
Num H Acceptors
17
Num Rotatable Bonds
7
Drug Likeness
0.1190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Meratin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Meratin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Meratin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Meratin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Meratin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Meratin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
腊梅花;多穗蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA MEI HUA;DUO SUI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wintersweet Bud 2021/12/11Manyspike Knotweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
27215-04-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
27215-04-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[6-O-(beta-D-Glucopyranosyl)-beta-D-galactopyranosyloxy]-3',4',5,7-tetrahydroxyflavone
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

腊梅花;多穗蓼LA MEI HUA;DUO SUI LIAOWintersweet Bud 2021/12/11Manyspike Knotweed27215-04-93-[6-O-(beta-D-Glucopyranosyl)-beta-D-galactopyranosyloxy]-3',4',5,7-tetrahydroxyflavone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034758
Tcmid
31510
Sym Map
SMIT19333
Pub Chem
122361330
Tcmbank
TCMBANKIN051378
Etcm Ingredient
Meratin
Itcmdb Generated
ITX-INGREDIENT-31A01B18D61BITX-INGREDIENT-3F673171FB9D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2/t14?,15-,17+,19?,20-,21+,22-,24-,26?,27+/m1/s1
Mol Wt
626.5200000000007
Smiles
c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])( C([H])([H])[H])[C@@]4([H])O[H])O3)C5=O)c5c(O[H])c1[H]
Mol Log P
-2.7147
Version
v1,v2
In Ch Ikey
UTECWQIXBMWRRR-LMGQGNMHSA-N
Suppress
0
Tcm Name
腊梅花;多穗蓼
Tcm Name2
LA MEI HUA;DUO SUI LIAO
Mol2 Path
/TCM_database/2003_3d_all/5315.mol2
Reference
6
Num Hdonors
11
Tcm Name En
Wintersweet Bud 2021/12/11Manyspike Knotweed
Drug Likeness
0.119
Num Hacceptors
17
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@H](C([C@H](C(O5)CO)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
Herb Alias Names
27215-04-9
Molecular Weight
624.170
Molecular Formula
C28H32O16
Molecular Formula
C28H32O16
Molecular Formula
C27H30O17
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.135