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
- 37536
- Core Entity Id
- 56430
- Source Entity Count
- 1
- Preferred Name
- (?)-(10s,10's)-ligulacephalin a
- Name En
- Pubchem Id
- 11697820
- Smiles Canonical
- CC1(CCC1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC
- Molecular Formula
- C26H28O6
- Molecular Weight
- 436.5040
- Inchikey
- FOBOWKZGEOSKGQ-CLJLJLNGSA-N
- Inchi
- InChI=1S/C26H28O6/c1-25(23-11-15-9-19(27-3)21(29-5)13-17(15)31-23)7-8-26(25,2)24-12-16-10-20(28-4)22(30-6)14-18(16)32-24/h9-14H,7-8H2,1-6H3/t25-,26-/m1/s1
- Isomeric Smiles
- C[C@@]1(CC[C@]1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.2228
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-(10S,10'S)-Ligulacephalin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-(10r,10'r)-ligulacephalin a;(?)-(10s,10's)-ligulacephalin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-(10s,10's)-ligulacephalin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-(10s,10's)-ligulacephalin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
窄头橐吾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAI TOU TUO WU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrowhead Goldenray
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-(10S,10'S)-Ligulacephalin A(?)-(10r,10'r)-ligulacephalin a;(?)-(10s,10's)-ligulacephalin a窄头橐吾ZHAI TOU TUO WUNarrowhead Goldenray
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000198
Tcmid
12800
Pub Chem
11697820
Tcmbank
TCMBANKIN033106TCMBANKIN059590
Itcmdb Generated
ITX-INGREDIENT-46BC27D0F954
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O6/c1-25(23-11-15-9-19(27-3)21(29-5)13-17(15)31-23)7-8-26(25,2)24-12-16-10-20(28-4)22(30-6)14-18(16)32-24/h9-14H,7-8H2,1-6H3/t25-,26-/m1/s1
Mol Wt
436.5040000000002
Smiles
CC1(CCC1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC
Mol Log P
6.222800000000006
In Ch Ikey
FOBOWKZGEOSKGQ-CLJLJLNGSA-N
Tcm Name
窄头橐吾
Tcm Name2
ZHAI TOU TUO WU
Mol2 Path
/TCM_database/2007_3d_all/12806.mol2
Reference
4536
Num Hdonors
0
Tcm Name En
Narrowhead Goldenray
Drug Likeness
0.357
Num Hacceptors
6
Isomeric Smiles
C[C@@]1(CC[C@]1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC
Canonical Smiles
CC1(CCC1(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC
Molecular Formula
C26H28O6
Molecular Formula
C26H28O6
Num Rotatable Bonds
6