Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23413
- Core Entity Id
- 29208
- Source Entity Count
- 1
- Preferred Name
- Kadsulignan a
- Name En
- Pubchem Id
- 138112172
- Smiles Canonical
- CC1CC2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C(C1C)O3)OC)OC)OC)OC)OC
- Molecular Formula
- C23H28O7
- Molecular Weight
- 416.4700
- Inchikey
- ASRSGPWPPWDGFA-SDVNKKRHSA-N
- Inchi
- InChI=1S/C23H28O7/c1-11-8-13-9-15(24)19(26-4)22(29-7)23(13)17-14(18(30-23)12(11)2)10-16(25-3)20(27-5)21(17)28-6/h9-12,18H,8H2,1-7H3/t11-,12-,18-,23+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]([C@@H]1C)O3)OC)OC)OC)OC)OC
- Cas Id
- 122350-74-7
- Ob Score
- 8.5700
- Mol Logp
- 3.6684
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kadsulignan A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kadsulignan A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsulignan a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsulignan a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kadsulignan A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
122350-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
122350-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
KadsulignanA
Role
alias
Source
itcmdb_public
Preferred
No
Name
KadsulignanA
Role
alias
Source
HERB_v2
Preferred
No
Name
kadsulignan a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
122350-74-7KadsulignanA
Cross References
Trusted external identifiers retained for this final record.
Cas
122350-74-7
Herb
HBIN031704
Tcmid
11993
Tcmsp
MOL009212
Sym Map
SMIT10376
Pub Chem
13811217214352824
Tcmbank
TCMBANKIN039994
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H28O7/c1-11-8-13-9-15(24)19(26-4)22(29-7)23(13)17-14(18(30-23)12(11)2)10-16(25-3)20(27-5)21(17)28-6/h9-12,18H,8H2,1-7H3/t11-,12-,18-,23+/m1/s1
Mol Wt
416.4700000000002
Cas Id
122350-74-7
Smiles
CC1CC2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C(C1C)O3)OC)OC)OC)OC)OC
Mol Log P
3.668400000000003
Version
v1,v2
In Ch Ikey
ASRSGPWPPWDGFA-SDVNKKRHSA-N
Ob Score
8.578.570042988.570043
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/11996.mol2
Reference
660, 2436
Num Hdonors
0
Drug Likeness
0.725
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1CC2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]([C@@H]1C)O3)OC)OC)OC)OC)OC
Molecule Weight
416.51
Canonical Smiles
CC1CC2=CC(=O)C(=C(C23C4=C(C(=C(C=C4C(C1C)O3)OC)OC)OC)OC)OC
Herb Alias Names
122350-74-7KadsulignanA
Molecular Weight
416.46
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Rotatable Bonds
5