ITCMDBv1
IngredientID 15966

Cynanauriculoside b

C54H86O21

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15966
Core Entity Id
20915
Source Entity Count
1
Preferred Name
Cynanauriculoside b
Name En
Pubchem Id
6325013
Smiles Canonical
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)O)CC(=O)C)OC(=O)C=C(C)C(C)C)C)C)O)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC
Molecular Formula
C54H86O21
Molecular Weight
1071.2610
Inchikey
JRIPUPVHPOQZFJ-FSMJWGKMSA-N
Inchi
InChI=1S/C54H86O21/c1-25(2)26(3)17-40(59)72-39-22-37-51(8)14-12-32(18-31(51)11-15-53(37,63)54(64)16-13-38(58)52(39,54)23-27(4)56)70-42-20-34(65-9)48(29(6)68-42)74-41-19-33(57)47(28(5)67-41)73-43-21-35(66-10)49(30(7)69-43)75-50-46(62)45(61)44(60)36(24-55)71-50/h11,17,25,28-30,32-39,41-50,55,57-58,60-64H,12-16,18-24H2,1-10H3/b26-17+/t28-,29-,30-,32+,33-,34-,35-,36-,37?,38+,39-,41+,42+,43+,44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)C)O)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
Cas Id
Ob Score
Mol Logp
1.7594
Num H Donors
8
Num H Acceptors
21
Num Rotatable Bonds
16
Drug Likeness
0.0620
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Cynanauriculoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cynanauriculoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cynanauriculoside b
Role
preferred
Source
HERB_v2
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
HBIN022410
Npass
NPC279551
Tcmid
4552
Pub Chem
6325013
Tcmbank
TCMBANKIN047617

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C54H86O21/c1-25(2)26(3)17-40(59)72-39-22-37-51(8)14-12-32(18-31(51)11-15-53(37,63)54(64)16-13-38(58)52(39,54)23-27(4)56)70-42-20-34(65-9)48(29(6)68-42)74-41-19-33(57)47(28(5)67-41)73-43-21-35(66-10)49(30(7)69-43)75-50-46(62)45(61)44(60)36(24-55)71-50/h11,17,25,28-30,32-39,41-50,55,57-58,60-64H,12-16,18-24H2,1-10H3/b26-17+/t28-,29-,30-,32+,33-,34-,35-,36-,37?,38+,39-,41+,42+,43+,44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54-/m1/s1
Mol Wt
1071.261
Mol Log P
1.759400000000008
In Ch Ikey
JRIPUPVHPOQZFJ-FSMJWGKMSA-N
Tcm Name
耳叶牛皮消
Tcm Name2
ER YE NIU PI XIAO
Mol2 Path
/TCM_database/2007_3d_all/04553.mol2
Reference
852
Num Hdonors
8
Tcm Name En
Auriculate Swallowwort
Drug Likeness
0.062
Num Hacceptors
21
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)C)O)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
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)O)CC(=O)C)OC(=O)C=C(C)C(C)C)C)C)O)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC
Molecular Formula
C54H86O21
Num Rotatable Bonds
16