Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23414
- Core Entity Id
- 29209
- Source Entity Count
- 1
- Preferred Name
- Kadsulignan b
- Name En
- Pubchem Id
- 138112622
- Smiles Canonical
- CC1C(C(C2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C1O3)OC)OC)OC)OC)OC)OC(=O)C)C
- Molecular Formula
- C25H30O9
- Molecular Weight
- 474.5060
- Inchikey
- OHOKZEXDBOSOBF-GNVVBUIOSA-N
- Inchi
- InChI=1S/C25H30O9/c1-11-12(2)20(33-13(3)26)15-10-16(27)21(29-5)24(32-8)25(15)18-14(19(11)34-25)9-17(28-4)22(30-6)23(18)31-7/h9-12,19-20H,1-8H3/t11-,12+,19-,20-,25+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@H](C2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]1O3)OC)OC)OC)OC)OC)OC(=O)C)C
- Cas Id
- 122350-75-8
- Ob Score
- 30.6337
- Mol Logp
- 3.2100
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kadsulignan B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kadsulignan B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kadsulignan B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsulignan b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsulignan b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
冷饭团
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LENG FAN TUAN[yn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blacktiger Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
122350-75-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
122350-75-8
Role
alias
Source
HERB_v2
Preferred
No
Name
KadsulignanB
Role
alias
Source
itcmdb_public
Preferred
No
Name
KadsulignanB
Role
alias
Source
HERB_v2
Preferred
No
Name
kadsulignan b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
冷饭团LENG FAN TUAN[ynBlacktiger Kadsura122350-75-8KadsulignanB
Cross References
Trusted external identifiers retained for this final record.
Cas
122350-75-8
Herb
HBIN031705
Tcmid
11994
Tcmsp
MOL009213
Sym Map
SMIT10377
Pub Chem
13811262214352826
Tcmbank
TCMBANKIN047148
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H30O9/c1-11-12(2)20(33-13(3)26)15-10-16(27)21(29-5)24(32-8)25(15)18-14(19(11)34-25)9-17(28-4)22(30-6)23(18)31-7/h9-12,19-20H,1-8H3/t11-,12+,19-,20-,25+/m1/s1
Mol Wt
474.5060000000003
Cas Id
122350-75-8
Mol Log P
3.210000000000001
Version
v1,v2
In Ch Ikey
OHOKZEXDBOSOBF-GNVVBUIOSA-N
Ob Score
30.63373830.6337384530.634
Suppress
0
Tcm Name
冷饭团
Tcm Name2
LENG FAN TUAN[yn
Mol2 Path
/TCM_database/2007_3d_all/11997.mol2
Reference
660, 2436
Num Hdonors
0
Tcm Name En
Blacktiger Kadsura
Drug Likeness
0.576
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@@H]([C@H](C2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]1O3)OC)OC)OC)OC)OC)OC(=O)C)C
Molecule Weight
474.55
Canonical Smiles
CC1C(C(C2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C1O3)OC)OC)OC)OC)OC)OC(=O)C)C
Herb Alias Names
122350-75-8KadsulignanB
Molecular Weight
474.5
Molecular Formula
C25H30O9
Num Rotatable Bonds
6