Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32777
- Core Entity Id
- 39625
- Source Entity Count
- 1
- Preferred Name
- Schisantherin l
- Name En
- Pubchem Id
- 10006085
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C
- Molecular Formula
- C27H30O9
- Molecular Weight
- 498.5280
- Inchikey
- JTLHKPZZCOQRTA-NJVXVFQPSA-N
- Inchi
- InChI=1S/C27H30O9/c1-7-12(2)27(29)36-22-14(4)13(3)21(28)15-8-17-23(34-10-32-17)25(30-5)19(15)20-16(22)9-18-24(26(20)31-6)35-11-33-18/h7-9,13-14,21-22,28H,10-11H2,1-6H3/b12-7-/t13-,14+,21-,22-/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C
- Cas Id
- 149990-51-2
- Ob Score
- 7.6050
- Mol Logp
- 4.6979
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schisantherin L
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Schisantherin L
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schisantherin L
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisantherin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schisantherin l
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
149990-51-2
Role
alias
Source
HERB_v2
Preferred
No
Name
149990-51-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
schisantherin l
Role
alias
Source
TCMBank
Preferred
No
Name
schisantherinL
Role
alias
Source
itcmdb_public
Preferred
No
Name
schisantherinL
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
冷饭团LENG FAN TUAN[ynBlacktiger Kadsura149990-51-2schisantherinL
Cross References
Trusted external identifiers retained for this final record.
Cas
149990-51-2
Herb
HBIN043353
Tcmid
19478
Tcmsp
MOL009227
Sym Map
SMIT10387
Pub Chem
100060854456762476392599
Tcmbank
TCMBANKIN041554
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O9/c1-7-12(2)27(29)36-22-14(4)13(3)21(28)15-8-17-23(34-10-32-17)25(30-5)19(15)20-16(22)9-18-24(26(20)31-6)35-11-33-18/h7-9,13-14,21-22,28H,10-11H2,1-6H3/b12-7-/t13-,14+,21-,22-/m1/s1
Mol Wt
498.5280000000004
Cas Id
149990-51-2
Mol Log P
4.697900000000003
Version
v1,v2
In Ch Ikey
JTLHKPZZCOQRTA-NJVXVFQPSA-N
Ob Score
7.6049786657.6049797.605
Suppress
0
Tcm Name
冷饭团
Tcm Name2
LENG FAN TUAN[yn
Mol2 Path
/TCM_database/2007_3d_all/19493.mol2
Reference
2436
Num Hdonors
1
Tcm Name En
Blacktiger Kadsura
Drug Likeness
0.475
Num Hacceptors
9
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C
Molecule Weight
498.57
Canonical Smiles
CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C
Herb Alias Names
149990-51-2schisantherinL
Molecular Weight
498.52
Molecular Formula
C27H30O9
Num Rotatable Bonds
4