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
- 7366
- Core Entity Id
- 11370
- Source Entity Count
- 1
- Preferred Name
- 6,7-di-o-nicotinoylscutebarbatine g
- Name En
- Pubchem Id
- 44604690
- Smiles Canonical
- CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C
- Molecular Formula
- C38H39N3O9
- Molecular Weight
- 681.7420
- Inchikey
- JSOPCSZTJHEWCM-YBNGNYGTSA-N
- Inchi
- InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38+/m0/s1
- Isomeric Smiles
- CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0954
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7-Di-O-Nicotinoylscutebarbatine G
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6,7-Di-O-Nicotinoylscutebarbatine G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,7-Di-O-nicotinoylscutebarbatine G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-di-o-nicotinoylscutebarbatine g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-di-o-nicotinoylscutebarbatine g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL3577097
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3577097
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL3577097
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012086
Npass
NPC91125
Tcmid
41317
Sym Map
SMIT21814
Pub Chem
44604690
Tcmbank
TCMBANKIN004928
Itcmdb Generated
ITX-INGREDIENT-F05E27ABE2E2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38+/m0/s1
Mol Wt
681.7420000000002
Smiles
CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C
Mol Log P
5.095400000000005
Version
v2
In Ch Ikey
JSOPCSZTJHEWCM-YBNGNYGTSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.193
Num Hacceptors
12
Isomeric Smiles
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C
Canonical Smiles
CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C
Herb Alias Names
CHEMBL3577097
Molecular Formula
C38H39N3O9
Molecular Formula
C38H39N3O9
Num Rotatable Bonds
6