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
- 9356
- Core Entity Id
- 13566
- Source Entity Count
- 1
- Preferred Name
- Acankoreoside c
- Name En
- Pubchem Id
- 10796251
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)CO)O)O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C54H88O23
- Molecular Weight
- 1105.2750
- Inchikey
- JVOIMQGIODZVSL-SFDJKRGLSA-N
- Inchi
- InChI=1S/C54H88O23/c1-21(2)23-9-14-54(49(69)77-48-41(67)37(63)34(60)28(74-48)20-70-45-42(68)38(64)43(27(19-56)73-45)76-46-39(65)35(61)32(58)22(3)71-46)16-15-52(7)24(31(23)54)17-25(57)44-51(6)12-11-30(50(4,5)29(51)10-13-53(44,52)8)75-47-40(66)36(62)33(59)26(18-55)72-47/h22-48,55-68H,1,9-20H2,2-8H3/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.1810
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0560
- Polar Surface Area
- 374.0000
- Molecular Volume
- 755.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acankoreoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acankoreoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acankoreoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acankoreoside C
Role
preferred
Source
ETCM_v2
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
HBIN014334
Tcmid
73
Pub Chem
10796251
Tcmbank
TCMBANKIN043762
Etcm Ingredient
acankoreoside C
Itcmdb Generated
ITX-INGREDIENT-907DE320D4BB
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C54H88O23/c1-21(2)23-9-14-54(49(69)77-48-41(67)37(63)34(60)28(74-48)20-70-45-42(68)38(64)43(27(19-56)73-45)76-46-39(65)35(61)32(58)22(3)71-46)16-15-52(7)24(31(23)54)17-25(57)44-51(6)12-11-30(50(4,5)29(51)10-13-53(44,52)8)75-47-40(66)36(62)33(59)26(18-55)72-47/h22-48,55-68H,1,9-20H2,2-8H3/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
Mol Wt
1105.275
37 Flag
37
C Count
55
Mol Log P
-2.180999999999986
N Count
0
O Count
23
P Count
0
S Count
0
In Ch Ikey
JVOIMQGIODZVSL-SFDJKRGLSA-N
Tcm Name
朝鲜五加
Tcm Name2
CHAO XIAN WU JIA
Mol2 Path
/TCM_database/2007_3d_all/00073.mol2
Reference
1877
Num Hdonors
14
Tcm Name En
Korean Acanthopanax*
Num H Donors
14
Drug Likeness
0.056
Num Hacceptors
23
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]6C[C@H]([C@@H]7[C@]8(CC[C@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
Num H Acceptors
23
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)CO)O)O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
Molecular Weight
1104.570
Molecular Volume
755
Molecular Weight
1105.3 g/mol
Molecular Formula
C54H88O23
Molecular Formula
C54H88O23
Num Rotatable Bonds
12
Num Rotatable Bonds
13
Molecular Polar Surface Area
374
Fda Maximum Daily Dose (Fdamdd)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.056