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
- 15965
- Core Entity Id
- 20914
- Source Entity Count
- 1
- Preferred Name
- Cynanauriculoside a
- Name En
- Pubchem Id
- 6325012
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)O)CC(=O)C)OC(=O)C=C(C)C(C)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
- Molecular Formula
- C55H88O21
- Molecular Weight
- 1085.2880
- Inchikey
- MNURTRJXIWQLLV-BSKXHWTLSA-N
- Inchi
- InChI=1S/C55H88O21/c1-26(2)27(3)18-41(59)73-40-23-38-52(8)15-13-33(19-32(52)12-16-54(38,63)55(64)17-14-39(58)53(40,55)24-28(4)57)71-42-20-34(65-9)48(29(5)68-42)74-43-21-35(66-10)49(30(6)69-43)75-44-22-36(67-11)50(31(7)70-44)76-51-47(62)46(61)45(60)37(25-56)72-51/h12,18,26,29-31,33-40,42-51,56,58,60-64H,13-17,19-25H2,1-11H3/b27-18+/t29-,30-,31-,33+,34-,35-,36-,37-,38?,39+,40-,42+,43+,44+,45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4135
- Num H Donors
- 7
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynanauriculoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cynanauriculoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cynanauriculoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
耳叶牛皮消
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER YE NIU PI XIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Auriculate Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
耳叶牛皮消ER YE NIU PI XIAOAuriculate Swallowwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022409
Npass
NPC233855
Tcmid
4551
Pub Chem
6325012
Tcmbank
TCMBANKIN042700
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H88O21/c1-26(2)27(3)18-41(59)73-40-23-38-52(8)15-13-33(19-32(52)12-16-54(38,63)55(64)17-14-39(58)53(40,55)24-28(4)57)71-42-20-34(65-9)48(29(5)68-42)74-43-21-35(66-10)49(30(6)69-43)75-44-22-36(67-11)50(31(7)70-44)76-51-47(62)46(61)45(60)37(25-56)72-51/h12,18,26,29-31,33-40,42-51,56,58,60-64H,13-17,19-25H2,1-11H3/b27-18+/t29-,30-,31-,33+,34-,35-,36-,37-,38?,39+,40-,42+,43+,44+,45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55-/m1/s1
Mol Wt
1085.288
Mol Log P
2.413500000000011
In Ch Ikey
MNURTRJXIWQLLV-BSKXHWTLSA-N
Tcm Name
耳叶牛皮消
Tcm Name2
ER YE NIU PI XIAO
Mol2 Path
/TCM_database/2007_3d_all/04552.mol2
Reference
852
Num Hdonors
7
Tcm Name En
Auriculate Swallowwort
Drug Likeness
0.063
Num Hacceptors
21
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)O)CC(=O)C)OC(=O)C=C(C)C(C)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
Molecular Formula
C55H88O21
Num Rotatable Bonds
17