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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27911
- Core Entity Id
- 34208
- Source Entity Count
- 1
- Preferred Name
- Norflavaspidic acid
- Name En
- Pubchem Id
- 5320209
- Smiles Canonical
- CCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CC)O)CC4=C(C(C(=O)C(=C4O)C(=O)CC)(C)C)O)O)O
- Molecular Formula
- C43H48O16
- Molecular Weight
- 820.8410
- Inchikey
- LQCGDOGDHUBTIB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C43H48O16/c1-9-22(44)26-32(50)16(30(48)18(34(26)52)14-20-36(54)28(24(46)11-3)40(58)42(5,6)38(20)56)13-17-31(49)19(35(53)27(33(17)51)23(45)10-2)15-21-37(55)29(25(47)12-4)41(59)43(7,8)39(21)57/h48-57H,9-15H2,1-8H3
- Isomeric Smiles
- CCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CC)O)CC4=C(C(C(=O)C(=C4O)C(=O)CC)(C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2058
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norflavaspidic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norflavaspidic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
norflavaspidic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
norflavaspidicacid
Role
alias
Source
TCMBank
Preferred
No
Name
奥地利鳞毛蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO DI LI LIN MAO JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broad BuckIer-fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
norflavaspidicacid奥地利鳞毛蕨AO DI LI LIN MAO JUEBroad BuckIer-fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037340
Tcmid
1574031726
Pub Chem
5320209
Tcmbank
TCMBANKIN016362TCMBANKIN056790
Itcmdb Generated
ITX-INGREDIENT-211DA05726B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H48O16/c1-9-22(44)26-32(50)16(30(48)18(34(26)52)14-20-36(54)28(24(46)11-3)40(58)42(5,6)38(20)56)13-17-31(49)19(35(53)27(33(17)51)23(45)10-2)15-21-37(55)29(25(47)12-4)41(59)43(7,8)39(21)57/h48-57H,9-15H2,1-8H3
Mol Wt
820.8410000000001
Smiles
CCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CC)O)CC4=C(C(C(=O)C(=C4O)C(=O)CC)(C)C)O)O)O
Mol Log P
6.205800000000008
In Ch Ikey
LQCGDOGDHUBTIB-UHFFFAOYSA-N
Tcm Name
奥地利鳞毛蕨
Tcm Name2
AO DI LI LIN MAO JUE
Mol2 Path
/TCM_database/2003_3d_all/6374.mol2
Reference
1522
Num Hdonors
10
Tcm Name En
Broad BuckIer-fern
Drug Likeness
0.075
Num Hacceptors
16
Isomeric Smiles
CCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CC)O)CC4=C(C(C(=O)C(=C4O)C(=O)CC)(C)C)O)O)O
Canonical Smiles
CCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CC)O)CC4=C(C(C(=O)C(=C4O)C(=O)CC)(C)C)O)O)O
Molecular Formula
C43H48O16
Molecular Formula
C43H48O16
Num Rotatable Bonds
14