Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35385
- Core Entity Id
- 42519
- Source Entity Count
- 1
- Preferred Name
- Torosaflavone a
- Name En
- Pubchem Id
- 44257658
- Smiles Canonical
- CC1C(C(CC(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
- Molecular Formula
- C21H20O8
- Molecular Weight
- 400.3830
- Inchikey
- NORMTIXLPBZOKX-FYNQTZHUSA-N
- Inchi
- InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9?,14-,16-,20+/m1/s1
- Isomeric Smiles
- CC1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1485
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Torosaflavone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Torosaflavone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Torosaflavone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Torosaflavone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
二蕊荷莲豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER RUI HE LIAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
124961-70-2
Role
alias
Source
HERB_v2
Preferred
No
Name
124961-70-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-((2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168362
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168362
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110202
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110202
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
二蕊荷莲豆ER RUI HE LIAN DOU124961-70-26-((2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one6-[(2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneCHEBI:168362LMPK12110202
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046574
Npass
NPC219494
Tcmid
21445
Pub Chem
44257658
Tcmbank
TCMBANKIN047672
Etcm Ingredient
Torosaflavone A
Itcmdb Generated
ITX-INGREDIENT-7F60DAB82747
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9?,14-,16-,20+/m1/s1
Mol Wt
400.3830000000001
Mol Log P
2.148500000000002
In Ch Ikey
NORMTIXLPBZOKX-FYNQTZHUSA-N
Tcm Name
二蕊荷莲豆
Tcm Name2
ER RUI HE LIAN DOU
Mol2 Path
/TCM_database/2007_3d_all/21461.mol2
Reference
4758
Num Hdonors
5
Drug Likeness
0.441
Num Hacceptors
8
Isomeric Smiles
CC1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
Canonical Smiles
CC1C(C(CC(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O
Herb Alias Names
6-[(2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one6-((2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneCHEBI:168362LMPK12110202124961-70-2
Molecular Weight
400.120
Molecular Weight
400.4 g/mol
Molecular Formula
C21H20O8
Molecular Formula
C21H20O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.441