Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26802
- Core Entity Id
- 32983
- Source Entity Count
- 1
- Preferred Name
- Multiflorin
- Name En
- Pubchem Id
- 163011309
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C11H12O6
- Molecular Weight
- 240.2110
- Inchikey
- YUPVNRBAQHISRY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H12O6/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)17-7(9)4-16-11/h3,5,7,9,11H,2,4H2,1H3
- Isomeric Smiles
- COC(=O)C1=COC2C3C1CC(=O)OC3CO2
- Cas Id
- Ob Score
- 3.7800
- Mol Logp
- -0.0223
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Multiflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Multiflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Multiflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Multiflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Multiflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
木棉花;郁李仁;桃;蔷薇根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU MIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Bombax FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
157744-28-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
157744-28-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763743
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763743
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
木棉花;郁李仁;桃;蔷薇根MU MIAN HUACommon Bombax FIower157744-28-0AKOS040763743
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035931
Npass
NPC139320
Tcmid
30087
Tcmsp
MOL005695
Sym Map
SMIT07419
Tcm Id
2123224884
Pub Chem
163011309
Tcmbank
TCMBANKIN056698TCMBANKIN060162
Etcm Ingredient
Multiflorin
Itcmdb Generated
ITX-INGREDIENT-30BE323EF421ITX-INGREDIENT-357D274A909BITX-INGREDIENT-B96ACFDF1936
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H12O6/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)17-7(9)4-16-11/h3,5,7,9,11H,2,4H2,1H3
Mol Wt
240.211
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(OC3=C(c4c([H])c([H])c(O[H])c([H])c4[H])Oc(c([H])c(O[H])c([H])c5O[H])c5C3=O)[C@]([H])(O[H])[C@]2([H])O[H])[C@]([
H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Mol Log P
-0.02230000000000021
Version
v1,v2
In Ch Ikey
YUPVNRBAQHISRY-UHFFFAOYSA-N
Ob Score
3.783.7803586143.780359
Suppress
0
Tcm Name
木棉花;郁李仁;桃;蔷薇根
Tcm Name2
MU MIAN HUA
Mol2 Path
/TCM_database/2003_3d_all/6045.mol2
Reference
661
Num Hdonors
0
Tcm Name En
Common Bombax FIower
Drug Likeness
0.6
Num Hacceptors
6
Isomeric Smiles
COC(=O)C1=COC2C3C1CC(=O)OC3CO2
Molecule Weight
594.57
Canonical Smiles
COC(=O)C1=COC2C3C1CC(=O)OC3CO2
Herb Alias Names
157744-28-0AKOS040763743
Molecular Weight
594.160
Molecular Weight
594.5 g/mol
Molecular Formula
C27H30O15
Molecular Formula
C27H30O15
Molecular Formula
C11H12O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.159