Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14739
- Core Entity Id
- 19547
- Source Entity Count
- 1
- Preferred Name
- Cistanoside f
- Name En
- Pubchem Id
- 101688189
- Smiles Canonical
- CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
- Molecular Formula
- C21H28O13
- Molecular Weight
- 488.4420
- Inchikey
- KARNWFDIYRKBOE-BHSPTIPFSA-N
- Inchi
- InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
- Cas Id
- Ob Score
- 4.7430
- Mol Logp
- -2.8515
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cistanoside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cistanoside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cistanoside F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cistanoside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cistanoside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
97411-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
97411-47-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515304
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515304
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032456
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032456
Role
alias
Source
HERB_v2
Preferred
No
Name
D85085
Role
alias
Source
HERB_v2
Preferred
No
Name
D85085
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51936
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51936
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4220
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4220
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-29072
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-29072
Role
alias
Source
itcmdb_public
Preferred
No
Name
cistanoside f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
97411-47-7AKOS037515304CS-0032456D85085DA-51936HY-N4220MS-29072
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020950
Tcmid
3756
Tcmsp
MOL003696MOL008861
Sym Map
SMIT05727SMIT14693
Tcm Id
5286
Pub Chem
101688189137796530
Tcmbank
TCMBANKIN033149
Etcm Ingredient
Cistanoside F
Itcmdb Generated
ITX-INGREDIENT-BC6211596204
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1
Mol Wt
488.4420000000002
Smiles
CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Mol Log P
-2.851499999999998
Version
v1,v2
In Ch Ikey
KARNWFDIYRKBOE-BHSPTIPFSA-N
Ob Score
4.7434.743096934.743097
Suppress
1
Num Hdonors
8
Drug Likeness
0.072
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
Molecule Weight
488.49
Canonical Smiles
CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Herb Alias Names
97411-47-7HY-N4220AKOS037515304DA-51936MS-29072CS-0032456D85085
Molecular Weight
490.170
Molecular Weight
488.4 g/mol
Molecule Formula
C21H28O13
Molecular Formula
C21H30O13
Molecular Formula
C21H28O13
Molecular Formula
C21H28O13
Num Rotatable Bonds
10
Link Ingredient Id
5727.0
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.144