Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25114
- Core Entity Id
- 31109
- Source Entity Count
- 1
- Preferred Name
- Luteolin-7-o-gentiobioside
- Name En
- Pubchem Id
- 14032967
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C27H30O16
- Molecular Weight
- 610.5210
- Inchikey
- LDTDRTSKWGQBAA-IPOZFMEPSA-N
- Inchi
- InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4203
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Luteolin-7-O-Gentiobioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Luteolin-7-O-gentiobioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Luteolin-7-o-gentiobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Luteolin-7-o-gentiobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
luteolin-7-o-gentiobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
70855-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
70855-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040758301
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040758301
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-75165
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-75165
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9380
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9380
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 7-O-?-D-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 7-O-?-D-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin-7-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin-7-O-??-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin-7-O-??-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin-7-O-|A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
luteolin-7-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
luteolin-7-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one70855-41-3A-D-glucopyranosideAKOS040758301DA-75165HY-N9380Luteolin 7-O-?-D-gentiobiosideLuteolin-7-O-Luteolin-7-O-??-D-glucopyranosideLuteolin-7-O-|A-D-glucopyranosideluteolin-7-O-beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033851
Npass
NPC37959
Tcmid
13137
Sym Map
SMIT16371
Pub Chem
14032967
Tcmbank
TCMBANKIN048063
Etcm Ingredient
Luteolin-7-O-gentiobioside
Itcmdb Generated
ITX-INGREDIENT-00A1F21110C3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
Mol Wt
610.5210000000005
Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O
Mol Log P
-2.4203
Version
v1,v2
In Ch Ikey
LDTDRTSKWGQBAA-IPOZFMEPSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/13144.mol2
Reference
660
Num Hdonors
10
Drug Likeness
0.125
Num Hacceptors
16
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O
Herb Alias Names
70855-41-3luteolin-7-O-beta-D-glucopyranosideLuteolin-7-O-|A-D-glucopyranoside2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneLuteolin 7-O-?-D-gentiobiosideHY-N9380Luteolin-7-O-??-D-glucopyranosideAKOS040758301DA-75165
Molecular Weight
610.150
Molecular Weight
610.5 g/mol
Molecular Formula
C27H30O16
Molecular Formula
C27H30O16
Molecular Formula
C27H30O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.125