Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9358
- Core Entity Id
- 13569
- Source Entity Count
- 1
- Preferred Name
- Acankoreoside e
- Name En
- Acankoreoside E
- Pubchem Id
- 11355104
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)C(C)C=O)O)O)O)CO)O)O)O
- Molecular Formula
- C48H76O20
- Molecular Weight
- 973.1160
- Inchikey
- STZMIAAUXCEHHG-YDBDGBFCSA-N
- Inchi
- InChI=1S/C48H76O20/c1-20(17-49)22-9-14-48(16-15-45(4)23(29(22)48)7-8-26-44(3)12-11-28(51)47(6,42(60)61)27(44)10-13-46(26,45)5)43(62)68-41-36(58)33(55)31(53)25(66-41)19-63-39-37(59)34(56)38(24(18-50)65-39)67-40-35(57)32(54)30(52)21(2)64-40/h17,20-41,50-59H,7-16,18-19H2,1-6H3,(H,60,61)/t20-,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+,44-,45-,46-,47+,48+/m1/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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)[C@H](C)C=O)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6524
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acankoreoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acankoreoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acankoreoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acankoreoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
朝鲜五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Acanthopanax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
朝鲜五加CHAO XIAN WU JIAKorean Acanthopanax*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014336
Npass
NPC9790
Tcmid
75
Pub Chem
11355104
Tcmbank
TCMBANKIN026581TCMBANKIN031275
Etcm Ingredient
Acankoreoside E
Itcmdb Generated
ITX-INGREDIENT-67F8B897CC69ITX-INGREDIENT-A82F163921F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H76O20/c1-20(17-49)22-9-14-48(16-15-45(4)23(29(22)48)7-8-26-44(3)12-11-28(51)47(6,42(60)61)27(44)10-13-46(26,45)5)43(62)68-41-36(58)33(55)31(53)25(66-41)19-63-39-37(59)34(56)38(24(18-50)65-39)67-40-35(57)32(54)30(52)21(2)64-40/h17,20-41,50-59H,7-16,18-19H2,1-6H3,(H,60,61)/t20-,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40+,41+,44-,45-,46-,47+,48+/m1/s1
Mol Wt
973.1160000000002
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)C(C)C=O)O)O)O)CO)O)O)O
Mol Log P
-0.6523999999999887
In Ch Ikey
STZMIAAUXCEHHG-YDBDGBFCSA-N
Tcm Name
朝鲜五加
Tcm Name2
CHAO XIAN WU JIA
Mol2 Path
/TCM_database/2007_3d_all/00075.mol2
Reference
2533
Num Hdonors
11
Tcm Name En
Korean Acanthopanax*
Drug Likeness
0.091
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)[C@H](C)C=O)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C(=O)O)O)C)C(C)C=O)O)O)O)CO)O)O)O
Molecular Weight
972.490
Molecular Weight
973.1 g/mol
Molecular Formula
C48H76O20
Molecular Formula
C48H76O20
Molecular Formula
C48H76O20
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.091