Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 1Ingredient: 1Meta-analysis: 1Reference: 6Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14563
- Core Entity Id
- 19352
- Source Entity Count
- 1
- Preferred Name
- Cinobufotalin
- Name En
- Pubchem Id
- 137705737
- Smiles Canonical
- CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6
- Molecular Formula
- C26H34O7
- Molecular Weight
- 458.5510
- Inchikey
- KBKUJJFDSHBPPA-ZNCGZLKOSA-N
- Inchi
- InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6
- Cas Id
- Ob Score
- Mol Logp
- 2.9148
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinobufotalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinobufotalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinobufotalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
cinobufotalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1108-68-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1108-68-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CINOBUFOTALIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CINOBUFOTALIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CINOBUFOTALIN [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CINOBUFOTALIN [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
CINOBUFOTLIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CINOBUFOTLIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinobufagin metabolite m-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinobufagin metabolite m-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
L0QBZ37386
Role
alias
Source
itcmdb_public
Preferred
No
Name
L0QBZ37386
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 90326
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 90326
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L0QBZ37386
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L0QBZ37386
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1108-68-5CINOBUFOTALIN [MI]CINOBUFOTALIN [WHO-DD]CINOBUFOTLINCinobufagin metabolite m-2L0QBZ37386NSC 90326UNII-L0QBZ37386
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020703
Tcmid
3732
Sym Map
SMIT22970
Tcm Id
5640
Pub Chem
137705737259776
Tcmbank
TCMBANKIN000090
Itcmdb Generated
ITX-INGREDIENT-E6EC947B9FBB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
Mol Wt
458.5510000000003
Smiles
CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6
Mol Log P
2.914800000000001
Version
v2
In Ch Ikey
KBKUJJFDSHBPPA-ZNCGZLKOSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.518
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6
Canonical Smiles
CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6
Herb Alias Names
1108-68-5CINOBUFOTLINCinobufagin metabolite m-2NSC 90326NSC-90326UNII-L0QBZ37386L0QBZ37386CINOBUFOTALIN [MI]CINOBUFOTALIN [WHO-DD]
Molecular Weight
458.5 g/mol
Molecular Formula
C26H34O7
Molecular Formula
C26H34O7
Num Rotatable Bonds
2