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: 2Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23434
- Core Entity Id
- 29231
- Source Entity Count
- 1
- Preferred Name
- Kadsutherin
- Name En
- Pubchem Id
- 145709744
- Smiles Canonical
- CC=C(C)C(=O)OC1=C2C(=CC3=C1OCO3)CC(C(CC4=CC(=C(C(=C42)OC)OC)OC)C)C
- Molecular Formula
- C27H32O7
- Molecular Weight
- 468.5460
- Inchikey
- GEOIXWVVEFBXEI-NBWJXOEWSA-N
- Inchi
- InChI=1S/C27H32O7/c1-8-14(2)27(28)34-26-22-18(12-20-24(26)33-13-32-20)10-16(4)15(3)9-17-11-19(29-5)23(30-6)25(31-7)21(17)22/h8,11-12,15-16H,9-10,13H2,1-7H3/b14-8-/t15-,16+/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC1=C2C(=CC3=C1OCO3)C[C@@H]([C@@H](CC4=CC(=C(C(=C42)OC)OC)OC)C)C
- Cas Id
- 99481-39-7
- Ob Score
- 25.6430
- Mol Logp
- 5.3505
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kadsutherin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kadsutherin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsutherin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kadsutherin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kadsutherin
Role
preferred
Source
SymMap_v2
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
99481-39-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
99481-39-7
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
冷饭团LENG FAN TUAN[ynBlacktiger Kadsura99481-39-7
Cross References
Trusted external identifiers retained for this final record.
Cas
99481-39-7
Herb
HBIN031728
Tcmid
12011
Tcmsp
MOL009216
Sym Map
SMIT10379
Pub Chem
145709744
Tcmbank
TCMBANKIN048221
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H32O7/c1-8-14(2)27(28)34-26-22-18(12-20-24(26)33-13-32-20)10-16(4)15(3)9-17-11-19(29-5)23(30-6)25(31-7)21(17)22/h8,11-12,15-16H,9-10,13H2,1-7H3/b14-8-/t15-,16+/m1/s1
Mol Wt
468.5460000000003
Cas Id
99481-39-7
Mol Log P
5.350500000000005
Version
v1,v2
In Ch Ikey
GEOIXWVVEFBXEI-NBWJXOEWSA-N
Ob Score
25.64325.6430689425.643069
Suppress
0
Tcm Name
冷饭团
Tcm Name2
LENG FAN TUAN[yn
Mol2 Path
/TCM_database/2007_3d_all/12014.mol2
Reference
660, 2436
Num Hdonors
0
Tcm Name En
Blacktiger Kadsura
Drug Likeness
0.333
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)OC1=C2C(=CC3=C1OCO3)C[C@@H]([C@@H](CC4=CC(=C(C(=C42)OC)OC)OC)C)C
Molecule Weight
468.59
Canonical Smiles
CC=C(C)C(=O)OC1=C2C(=CC3=C1OCO3)CC(C(CC4=CC(=C(C(=C42)OC)OC)OC)C)C
Herb Alias Names
99481-39-7
Molecular Weight
468.54
Molecular Formula
C27H32O7
Num Rotatable Bonds
5