Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 1Ingredient: 1Reference: 10Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13128
- Core Entity Id
- 17761
- Source Entity Count
- 1
- Preferred Name
- Bufalin
- Name En
- Pubchem Id
- 137705150
- Smiles Canonical
- CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
- Molecular Formula
- C24H34O4
- Molecular Weight
- 386.5320
- Inchikey
- QEEBRPGZBVVINN-BMPKRDENSA-N
- Inchi
- InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2419
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bufalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bufalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bufalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
bufalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,14-Dihydroxy-bufa-20,22-dienolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3,14-Dihydroxy-bufa-20,22-dienolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide
Role
alias
Source
HERB_v2
Preferred
No
Name
465-21-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-21-4
Role
alias
Source
HERB_v2
Preferred
No
Name
BUFALIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
BUFALIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
BUFALIN [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
BUFALIN [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:517248
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:517248
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 89595
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 89595
Role
alias
Source
itcmdb_public
Preferred
No
Name
U549S98QLW
Role
alias
Source
HERB_v2
Preferred
No
Name
U549S98QLW
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U549S98QLW
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U549S98QLW
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,14-Dihydroxy-bufa-20,22-dienolide3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide465-21-4BUFALIN [MI]BUFALIN [WHO-DD]CHEBI:517248NSC 89595U549S98QLWUNII-U549S98QLW
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018981
Tcmid
2716
Sym Map
SMIT22706
Tcm Id
60819883
Pub Chem
1377051509547215
Tcmbank
TCMBANKIN000013
Itcmdb Generated
ITX-INGREDIENT-AD69578AC78A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
Mol Wt
386.532
Smiles
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
Mol Log P
4.241900000000006
Version
v2
In Ch Ikey
QEEBRPGZBVVINN-BMPKRDENSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.757
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
Canonical Smiles
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
Herb Alias Names
465-21-4CHEBI:517248UNII-U549S98QLWU549S98QLW3,14-Dihydroxy-bufa-20,22-dienolide3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolideBUFALIN [MI]NSC 89595BUFALIN [WHO-DD]
Molecular Weight
386.5 g/mol
Molecular Formula
C24H34O4
Molecular Formula
C24H34O4
Num Rotatable Bonds
1