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
- 33464
- Core Entity Id
- 40388
- Source Entity Count
- 1
- Preferred Name
- Siwanine a
- Name En
- Pubchem Id
- 102317250
- Smiles Canonical
- CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C
- Molecular Formula
- C27H39NO8
- Molecular Weight
- 505.6080
- Inchikey
- YYUVFZSRVMIIEY-KDBXVETRSA-N
- Inchi
- InChI=1S/C27H39NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h8-9,15-22,30H,7,10-13H2,1-6H3/t15-,16+,17+,18?,19+,20-,21+,22?,23+,24+,25-,26?,27?/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(C=C[C@@H](C34[C@@H]2[C@@H](C5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6C7OC)O)OC)OCO5)OC(=O)C)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1259
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Siwanine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Siwanine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Siwanine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
秦岭翠雀花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIN LING CUI QUE HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Girald Larkspur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AKOS040735664
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735664
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
秦岭翠雀花QIN LING CUI QUE HUAGirald LarkspurAKOS040735664
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044168
Npass
NPC944
Tcmid
19985
Pub Chem
102317250168011910
Tcmbank
TCMBANKIN041102
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H39NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h8-9,15-22,30H,7,10-13H2,1-6H3/t15-,16+,17+,18?,19+,20-,21+,22?,23+,24+,25-,26?,27?/m1/s1
Mol Wt
505.6080000000003
Mol Log P
1.125900000000002
In Ch Ikey
YYUVFZSRVMIIEY-KDBXVETRSA-N
Tcm Name
秦岭翠雀花
Tcm Name2
QIN LING CUI QUE HUA
Mol2 Path
/TCM_database/2007_3d_all/20001.mol2
Reference
2506
Num Hdonors
1
Tcm Name En
Girald Larkspur
Drug Likeness
0.436
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@@]2(C=C[C@@H](C34[C@@H]2[C@@H](C5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6C7OC)O)OC)OCO5)OC(=O)C)OC)C
Canonical Smiles
CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C
Herb Alias Names
AKOS040735664
Molecular Weight
505.6 g/mol
Molecular Formula
C27H39NO8
Num Rotatable Bonds
5