ITCMDBv1
IngredientID 7119

5-methylcoumarin-4-cellobioside

C22H28O13

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7119
Core Entity Id
11094
Source Entity Count
1
Preferred Name
5-methylcoumarin-4-cellobioside
Name En
Pubchem Id
196631
Smiles Canonical
CC1=C2C(=CC=C1)OC(=O)C=C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula
C22H28O13
Molecular Weight
500.4530
Inchikey
HKXDQRBBOHHCKP-KGGQWWQZSA-N
Inchi
InChI=1S/C22H28O13/c1-8-3-2-4-9-14(8)10(5-13(25)31-9)32-21-19(30)17(28)20(12(7-24)34-21)35-22-18(29)16(27)15(26)11(6-23)33-22/h2-5,11-12,15-24,26-30H,6-7H2,1H3/t11-,12-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
Isomeric Smiles
CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.8957
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5-Methylcoumarin-4-cellobioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methylcoumarin-4-cellobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methylcoumarin-4-cellobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methylcoumarin-4-cellobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
109974-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
109974-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Mccb
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Mccb
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2071576
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID2071576
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60149085
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60149085
Role
alias
Source
itcmdb_public
Preferred
No
Name
大丁草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA DING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gerbera
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

109974-31-44-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-one5-MccbDTXCID2071576DTXSID60149085大丁草DA DING CAOGerbera

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011802
Npass
NPC79977
Tcmid
14248
Pub Chem
196631
Tcmbank
TCMBANKIN000736TCMBANKIN056562
Etcm Ingredient
5-Methylcoumarin-4-cellobioside
Itcmdb Generated
ITX-INGREDIENT-E982910B216EITX-INGREDIENT-61BE8C1A040E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H28O13/c1-8-3-2-4-9-14(8)10(5-13(25)31-9)32-21-19(30)17(28)20(12(7-24)34-21)35-22-18(29)16(27)15(26)11(6-23)33-22/h2-5,11-12,15-24,26-30H,6-7H2,1H3/t11-,12-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
Mol Wt
500.4530000000002
Smiles
CC1=C2C(=CC=C1)OC(=O)C=C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
Mol Log P
-2.895679999999997
In Ch Ikey
HKXDQRBBOHHCKP-KGGQWWQZSA-N
Tcm Name
大丁草
Tcm Name2
DA DING CAO
Mol2 Path
/TCM_database/2003_3d_all/5570.mol2
Reference
77
Num Hdonors
7
Tcm Name En
Gerbera
Drug Likeness
0.199
Num Hacceptors
13
Isomeric Smiles
CC1=C2C(=CC=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Canonical Smiles
CC1=C2C(=CC=C1)OC(=O)C=C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
5-Mccb109974-31-4DTXSID601490854-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-oneDTXCID2071576
Molecular Weight
500.150
Molecular Weight
500.4 g/mol
Molecular Formula
C22H28O13
Molecular Formula
C22H28O13
Molecular Formula
C22H28O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.199