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
- 32321
- Core Entity Id
- 39116
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin 16
- Name En
- Pubchem Id
- 46905090
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
- Molecular Formula
- C49H82O19
- Molecular Weight
- 975.1760
- Inchikey
- XMESCLTTYDRTKB-UDNOPNJQSA-N
- Inchi
- InChI=1S/C49H82O19/c1-22-31(54)33(56)37(60)42(64-22)68-39-27(19-63-41-36(59)34(57)32(55)26(18-50)65-41)66-43(38(61)35(39)58)67-30-10-11-45(4)28(46(30,5)20-51)9-12-47(6)40(45)25(62-8)15-23-24-16-44(2,3)13-14-49(24,21-52)29(53)17-48(23,47)7/h15,22,24-43,50-61H,9-14,16-21H2,1-8H3/t22-,24?,25+,26+,27+,28?,29-,30?,31-,32+,33+,34-,35+,36+,37+,38+,39-,40?,41+,42-,43-,45-,46-,47+,48+,49+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7904
- Num H Donors
- 12
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin 16
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin 16
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin 16
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
窄竹叶柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAI ZHU YE CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrowbambooleaf Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1159417
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1159417
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
窄竹叶柴胡ZHAI ZHU YE CHAI HUNarrowbambooleaf ThorowaxCHEMBL1159417
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042786
Tcmid
19126
Pub Chem
46905090
Tcmbank
TCMBANKIN039026
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H82O19/c1-22-31(54)33(56)37(60)42(64-22)68-39-27(19-63-41-36(59)34(57)32(55)26(18-50)65-41)66-43(38(61)35(39)58)67-30-10-11-45(4)28(46(30,5)20-51)9-12-47(6)40(45)25(62-8)15-23-24-16-44(2,3)13-14-49(24,21-52)29(53)17-48(23,47)7/h15,22,24-43,50-61H,9-14,16-21H2,1-8H3/t22-,24?,25+,26+,27+,28?,29-,30?,31-,32+,33+,34-,35+,36+,37+,38+,39-,40?,41+,42-,43-,45-,46-,47+,48+,49+/m0/s1
Mol Wt
975.1760000000005
Mol Log P
-0.7903999999999891
In Ch Ikey
XMESCLTTYDRTKB-UDNOPNJQSA-N
Tcm Name
窄竹叶柴胡
Tcm Name2
ZHAI ZHU YE CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/19141.mol2
Reference
660
Num Hdonors
12
Tcm Name En
Narrowbambooleaf Thorowax
Drug Likeness
0.089
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL1159417
Molecular Formula
C49H82O19
Num Rotatable Bonds
11