Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31747
- Core Entity Id
- 38476
- Source Entity Count
- 1
- Preferred Name
- Resibufagin
- Name En
- Pubchem Id
- 11969466
- Smiles Canonical
- CC12CCC3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6C3(CCC(C6)O)C=O
- Molecular Formula
- C24H30O5
- Molecular Weight
- 398.4990
- Inchikey
- LFLJTMIVTFTLOA-UIZOPSFESA-N
- Inchi
- InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)CC2C5=COC(=O)C=C5)CC[C@H]6[C@@]3(CC[C@@H](C6)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.4373
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Resibufagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Resibufagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Resibufagin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Resibufagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
resibufagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST162361
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST162361
Role
alias
Source
HERB_v2
Preferred
No
Name
20987-24-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
20987-24-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.-hydroxy-19-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.-hydroxy-19-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67159
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60474925
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60474925
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88863
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88863
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC234206
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC234206
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde1ST16236120987-24-05.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.-hydroxy-19-oxo-DA-67159DTXSID60474925E88863NSC234206
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042098
Tcmid
18621
Sym Map
SMIT26462
Pub Chem
11969466123134751
Tcmbank
TCMBANKIN036353
Etcm Ingredient
Resibufagin
Itcmdb Generated
ITX-INGREDIENT-0789A1A999EFITX-INGREDIENT-194FA5DDB5A4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1
Mol Wt
398.4990000000003
Smiles
CC12CCC3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6C3(CCC(C6)O)C=O
Mol Log P
3.437300000000002
Version
v2
In Ch Ikey
LFLJTMIVTFTLOA-UIZOPSFESA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.61
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)CC2C5=COC(=O)C=C5)CC[C@H]6[C@@]3(CC[C@@H](C6)O)C=O
Canonical Smiles
CC12CCC3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6C3(CCC(C6)O)C=O
Herb Alias Names
20987-24-0(1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehydeDTXSID60474925NSC234206NSC-234206DA-671591ST162361E888635.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.-hydroxy-19-oxo-
Molecular Weight
398.210
Molecular Weight
398.5 g/mol
Molecular Formula
C24H30O5
Molecular Formula
C24H30O5
Molecular Formula
C24H30O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.610